EuroCUP VI= is now available. OpenEye's 6th European science meeting will= be held this year at the Duin Kruidberg Hotel in Santpoort, Netherlands = (just outside of Amsterdam) on May 15-17, 2013.&n= bsp;

Confirmed speakers include:

Allocution: Martin Stahl, F. Hoffman-La Roche

Jose Batista, OpenEye

Evan Bolto= n, NIH

Jonas Bostrom, AstraZeneca

Joe Cor= kery, OpenEye

Dave Cosgrove, AstraZeneca

= Paul Czodrowski, Merck KGaA

Andreas Evers, Sanofi

Laszlo Fusti-Molnar, OpenEye

Matt Geballe, Op= enEye

Ed Griffen, Medchemica

Jerome Hert,= F. Hoffman-La Roche

Anna Linusson Jonsson, Umea Universit= y

Jasna Klicic, Boehringer Ingelheim

Morten L= anggard, H. Lundbeck

Richard Law, Evotec

= Anthony Nicholls, OpenEye

Gunther Stahl, OpenEye

Dave Wood, Novartis

Additional meeting= details can be found here:

http://www.eyesopen.com/events/euroc= up-2013

Poster submissions are still bei= ng accepted. So, if you would like to submit an abstract or simply join us = at the meeting, please follow the link below to register. Note that you do NOT need to be a customer of OpenEye to participate!

http://www.eyesopen.com/eurocup6-registration

As always, there is no registration cost for the meeting. = Attendees need only cover travel and accommodation.

We very much hope you will be able to join us in Amsterdam.

OpenEye EuroCUP Organizers

--_000_CD5633C22736Fjcorkeryeyesopencom_-- From owner-chemistry@ccl.net Fri Mar 1 13:15:00 2013 From: "Sergio Manzetti sergio.manzetti{}gmx.com" To: CCL Subject: CCL: Question on Symmetry Message-Id: <-48351-130301131359-28410-FvTpkj8c0uOd6NHU40tEGA/a\server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary31961362161629333291" Date: Fri, 01 Mar 2013 19:13:49 +0100 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti-$-gmx.com] --========GMXBoundary31961362161629333291 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Thank you Thomas Does this mean that /any/ Dihedral group has a number of extra Cn axes compared to its antagonist Cyclic group? This makes things really even more confusing, given that more Cn (Cyclic-n) axes should give a definite Cyclic gorup . Sergio ----- Original Message ----- > From: steinbrt/./rci.rutgers.edu Sent: 03/01/13 02:34 PM To: Manzetti, Sergio Subject: CCL: Question on Symmetry Sent to CCL by: steinbrt]|[rci.rutgers.edu Hi, IIRC, the oly difference is the presence of additional C2 axes perpendicular to the main axis, see e.g. http://www.chem.uky.edu/research/grossman/stereo/pointgroups.HTML which is the first result when googling 'D point groups' or any inorganic chemistry textbook. > Why is that? These molecules are so different, that one would prefer to > put the cyclohexane in the same group with benzene for instance. The similarity of the compounds does not really play a role for the symmetry classification. Also note that for e.g. cyclohexane, the point group depends on the time scale you are looking at, one snapshot would be D3, while on longer timescales with many conformational changes it should become D6h (or something like that). Thomas Dr. Thomas Steinbrecher formerly at the BioMaps Institute Rutgers University 610 Taylor Rd. Piscataway, NJ 08854http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--========GMXBoundary31961362161629333291 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Thank yo= u Thomas

Does this mean that any Dihedral group has a n= umber of extra Cn axes compared to its antagonist Cyclic group?

= This makes things really even more confusing, given that more Cn (Cyclic-n)= axes should give a definite Cyclic gorup .

Sergio

=C2=A0

-= ---- Original Message -----

From: steinbrt/./rci.rutgers.edu

Sent: 03/01/13 02:34 PM

To: Manzetti, Sergio

Subject: CCL: Question on Symmetry

=C2=A0

Sent to CCL by: steinbrt]|[rci.rutgers.edu=20
Hi,=20

IIRC, the oly difference is the presence of additional C2 axes=20
perpendicular to the main axis, see e.g.=20

http://www.chem.uky.edu/research/grossman/stereo/pointgroups.HTML=20

which is the first result when googling 'D point groups' or any inorganic=
=20
chemistry textbook.=20

> Why is that? These molecules are so different, that one would prefer t=
o=20
> put the cyclohexane in the same group with benzene for instance.=20

The similarity of the compounds does not really play a role for the=20
symmetry classification. Also note that for e.g. cyclohexane, the point=20
group depends on the time scale you are looking at, one snapshot would be=
=20
D3, while on longer timescales with many conformational changes it should=
=20
become D6h (or something like that).=20

Thomas=20

Dr. Thomas Steinbrecher=20
formerly at the=20
BioMaps Institute=20
Rutgers University=20
610 Taylor Rd.=20
Piscataway, NJ 08854=20



-=3D This is automatically added to each message by the mailing script =3D-=
=20=20=20=20=20=20=20=20

Subscribe/Unsubscribe:=20=20=20

Job: http://www.ccl.net/jobs=20=20=20=20=20

=C2=A0

--========GMXBoundary31961362161629333291-- From owner-chemistry@ccl.net Fri Mar 1 15:29:00 2013 From: "Felipe Pineda pideca]~[hotmail.com" To: CCL Subject: CCL: Question on Symmetry Message-Id: <-48352-130301152753-32497-0JmAIz969NwWaNOyo3GRzw-*-server.ccl.net> X-Original-From: Felipe Pineda Content-Type: multipart/alternative; boundary="_f66d0f89-4a06-47ad-ab25-440f02345590_" Date: Fri, 1 Mar 2013 21:27:47 +0100 MIME-Version: 1.0 Sent to CCL by: Felipe Pineda [pideca(!)hotmail.com] --_f66d0f89-4a06-47ad-ab25-440f02345590_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable wikipedia is your friend=20 > From: owner-chemistry],[ccl.net > To: fpineda],[uni-bonn.de > Subject: CCL: Question on Symmetry > Date: Fri=2C 1 Mar 2013 19:13:49 +0100 >=20 > Thank you Thomas >=20 > Does this mean that /any/ Dihedral group has a number of extra Cn axes c= ompared to its antagonist Cyclic group? >=20 > This makes things really even more confusing=2C given that more Cn (Cycli= c-n) axes should give a definite Cyclic gorup . >=20 > Sergio = --_f66d0f89-4a06-47ad-ab25-440f02345590_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

wikipedia is your friend

>=3B From: owner-chemistry],[ccl.net
>=3B To: fpineda],[uni-bonn.de
= >=3B Subject: CCL: Question on Symmetry
>=3B Date: Fri=2C 1 Mar 2013= 19:13:49 +0100
>=3B
>=3B Thank you Thomas
>=3B
>=3B = Does this mean that /any/ Dihedral group has a number of extra Cn axes com= pared to its antagonist Cyclic group?
>=3B
>=3B This makes thing= s really even more confusing=2C given that more Cn (Cyclic-n) axes should g= ive a definite Cyclic gorup .
>=3B
>=3B Sergio

= --_f66d0f89-4a06-47ad-ab25-440f02345590_-- From owner-chemistry@ccl.net Fri Mar 1 16:22:00 2013 From: "Jim Kress ccl_nospam:+:kressworks.com" To: CCL Subject: CCL: Question on Symmetry Message-Id: <-48353-130301095551-5260-zCTCqVYMGPaZZF/ziC+zSg..server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_002F_01CE1662.E549D3F0" Date: Fri, 1 Mar 2013 09:55:24 -0500 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam^_^kressworks.com] This is a multipart message in MIME format. ------=_NextPart_000_002F_01CE1662.E549D3F0 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: quoted-printable Have you actually read or studied any of the many references to Symmetry = and the use of Symmetry in Chemistry? =20 Try these: =E2=80=9CChemical Applications of Group Theory=E2=80=9D, F. Albert = Cotton, Wiley-Interscience http://www.amazon.com/Chemical-Applications-Group-Theory-Edition/dp/04715= 10947/ref=3Dsr_1_1?ie=3DUTF8 = = &qid=3D1362149201&sr=3D8-1&keywords=3Dchemical+applications+of+group+theo= ry =20 =E2=80=9CGroup Theory and Chemistry=E2=80=9D (Dover Books on Chemistry) = by David M. Bishop http://www.amazon.com/Molecular-Symmetry-Group-Theory-Introduction/dp/047= 1489395/ref=3Dsr_1_2?ie=3DUTF8 = = &qid=3D1362149201&sr=3D8-2&keywords=3Dchemical+applications+of+group+theo= ry =20 =E2=80=9CMolecular Symmetry and Group Theory=E2=80=9D by Robert L. = Carter http://www.amazon.com/Molecular-Symmetry-Theory-Robert-Carter/dp/04711495= 51/ref=3Dsr_1_5?ie=3DUTF8 = = &qid=3D1362149201&sr=3D8-5&keywords=3Dchemical+applications+of+group+theo= ry =20 In general: http://www.amazon.com/s/ref=3Dnb_sb_noss_1?url=3Dsearch-alias%3Daps = = &field-keywords=3Dchemical+applications+of+group+theory =20 Or these: =20 =E2=80=9CSymmetry in Chemistry=E2=80=9D (Dover Books on Chemistry) by = Hans H. Jaffe and Milton Orchin http://www.amazon.com/Symmetry-Chemistry-Dover-Books/dp/0486421813/ref=3D= sr_1_1?ie=3DUTF8 = &qid=3D1362149423&sr=3D8-1&keywords=3DSymmetry+in+Chemistry =20 =E2=80=9CSymmetry and Structure: Readable Group Theory for = Chemists=E2=80=9D by Sidney F. A. Kettle http://www.amazon.com/Symmetry-Structure-Readable-Theory-Chemists/dp/0470= 060409/ref=3Dsr_1_3?ie=3DUTF8 = = &qid=3D1362149423&sr=3D8-3&keywords=3DSymmetry+in+Chemistry =20 In general: =20 http://www.amazon.com/s/ref=3Dnb_sb_noss?url=3Dsearch-alias%3Daps = = &field-keywords=3DSymmetry+in+Chemistry&rh=3Di%3Aaps%2Ck%3ASymmetry+in+Ch= emistry =20 Or in Google Books: https://www.google.com/search?tbm=3Dbks = &hl=3Den&q=3Dsymmetry+in+chemistry =20 Or just Google: =20 https://www.google.com/search?q=3Dsymmetry%20in%20chemistry =20 =20 Jim Kress =20 =20 > From: owner-chemistry+ccl_nospam=3D=3Dkressworks.com ~ ccl.net = [mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com ~ ccl.net] On = Behalf Of Sergio Manzetti sergio.manzetti-*-gmx.com Sent: Friday, March 01, 2013 6:08 AM To: Kress, Jim Subject: CCL: Question on Symmetry =20 Dear all, I have a question on the Dihedral group in the point group = definitions. What is the main feature that differs the dihedral group (Dn) from the = cyclic group (Cn) in terms of rules? The reason I ask is that, accordinng to what I have found, both oxygen = (which is linear) and cyclohexane (which is cyclic, but not planar) = belong to the Dihedral point group. Why is that? These molecules are so different, that one would prefer to = put the cyclohexane in the same group with benzene for instance. Best wishes Sergio=20 ------=_NextPart_000_002F_01CE1662.E549D3F0 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable

Have you actually read or studied any of the many references to = Symmetry and the use of Symmetry in Chemistry?

Try these:

=E2=80=9CChemical Applications of Group = Theory=E2=80=9D, F. Albert Cotton, = Wiley-Interscience

http://www.amazon.com= /Chemical-Applications-Group-Theory-Edition/dp/0471510947/ref=3Dsr_1_1?ie= =3DUTF8&qid=3D1362149201&sr=3D8-1&keywords=3Dchemical+applica= tions+of+group+theory

=E2=80=9CGroup Theory and Chemistry=E2=80=9D (Dover Books on = Chemistry) by David M. Bishop

http://www.amazon.c= om/Molecular-Symmetry-Group-Theory-Introduction/dp/0471489395/ref=3Dsr_1_= 2?ie=3DUTF8&qid=3D1362149201&sr=3D8-2&keywords=3Dchemical+app= lications+of+group+theory

=E2=80=9CMolecular Symmetry and Group Theory=E2=80=9D by Robert L. = Carter

http://www.amazon.com/Mo= lecular-Symmetry-Theory-Robert-Carter/dp/0471149551/ref=3Dsr_1_5?ie=3DUTF= 8&qid=3D1362149201&sr=3D8-5&keywords=3Dchemical+applications+= of+group+theory

In general:

http://www= .amazon.com/s/ref=3Dnb_sb_noss_1?url=3Dsearch-alias%3Daps&field-keywo= rds=3Dchemical+applications+of+group+theory

Or these:

=E2=80=9CSymmetry in Chemistry=E2=80=9D (Dover Books on Chemistry) by = Hans H. Jaffe and Milton Orchin

http://www.amazon.com/Symmetry-Chemistry-Dover-Boo= ks/dp/0486421813/ref=3Dsr_1_1?ie=3DUTF8&qid=3D1362149423&sr=3D8-1= &keywords=3DSymmetry+in+Chemistry

=E2=80=9CSymmetry and Structure: Readable Group Theory for = Chemists=E2=80=9D by Sidney F. A. Kettle

http://www.amazon.com/Symmetry-Struc= ture-Readable-Theory-Chemists/dp/0470060409/ref=3Dsr_1_3?ie=3DUTF8&qi= d=3D1362149423&sr=3D8-3&keywords=3DSymmetry+in+Chemistry=

In general:

http://www.amazon.com/s/ref=3Dnb_sb_noss?url=3Dsearch-al= ias%3Daps&field-keywords=3DSymmetry+in+Chemistry&rh=3Di%3Aaps%2Ck= %3ASymmetry+in+Chemistry

Or in Google Books:

https://www.google.com/search?tbm=3Dbks&hl=3Den&= ;q=3Dsymmetry+in+chemistry

Or just Google:

http= s://www.google.com/search?q=3Dsymmetry%20in%20chemistry

Jim Kress

From:= = owner-chemistry+ccl_nospam=3D=3Dkressworks.com ~ ccl.net = [mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com ~ ccl.net] On = Behalf Of Sergio Manzetti sergio.manzetti-*-gmx.com
Sent: = Friday, March 01, 2013 6:08 AM
To: Kress, Jim =
Subject: CCL: Question on = Symmetry

Dear all, I = have a question on the Dihedral group in the point group = definitions.

What is the main feature that differs the dihedral = group (Dn) from the cyclic group (Cn) in terms of rules?

The = reason I ask is that, accordinng to what I have found, both oxygen = (which is linear) and cyclohexane (which is cyclic, but not planar) = belong to the Dihedral point group.

Why is that? These molecules = are so different, that one would prefer to put the cyclohexane in the = same group with benzene for instance.

Best = wishes

Sergio

------=_NextPart_000_002F_01CE1662.E549D3F0-- From owner-chemistry@ccl.net Fri Mar 1 16:57:00 2013 From: "Heather Carlson carlsonh,umich.edu" To: CCL Subject: CCL: CSAR 2013 Benchmark Exercise starts March 4th Message-Id: <-48354-130301162252-10953-g8iCIXxTg7Rsgm+9z/6hTg*server.ccl.net> X-Original-From: "Heather Carlson" Date: Fri, 1 Mar 2013 16:22:51 -0500 Sent to CCL by: "Heather Carlson" [carlsonh:_:umich.edu] CSAR in collaboration with David Baker, Christine Tinberg and Sagar Khare is pleased to announce its third Benchmark Exercise! The start is coming soon (March 4th), and we hope you can participate. Check www.CSARdock.org for more details as they become available. This exercise is built around designed proteins developed by Tinberg, Khare, and Baker. This is an interesting twist on traditional docking/scoring problems because there is no existing protein data on which to train models (as was possible in the first two exercises). We plan to have three phases, with a possible fourth phase: Phase 1: Protein design Over one dozen proteins were designed to bind a steroid. Can you determine which were successful? (timeframe: 1 month) Phase 2: Scoring Given the set-up crystal structures of the proteins and a set of pregenerated docking decoys, can you identify the correct poses for the steroid? (timeframe: 2 weeks) Phase 3: Selectivity Given the set-up crystal structures of some protein-steroid complexes, can you predict the binding affinity (or relative ranking) of several steroids binding to the same protein? (timeframe: 1 month) Phase 4: Predict the effect of protein mutations There is extensive mutational data available. Given a subset, can you "bin" their effects into weak, moderate, significant changes in binding? (timeframe: longer and not yet determined) Again, we hope you can join us for this unique opportunity! Heather Carlson, Director of the Community Structure-Activity Resource Jim Dunbar, Co-Director of the Community Structure-Activity Resource From owner-chemistry@ccl.net Fri Mar 1 17:32:00 2013 From: "Heather Carlson carlsonh : umich.edu" To: CCL Subject: CCL: Oops! Starts March 25th Message-Id: <-48355-130301162854-15416-vIWXtALq11HKvK9kGOehSg|-|server.ccl.net> X-Original-From: "Heather Carlson" Date: Fri, 1 Mar 2013 16:28:44 -0500 Sent to CCL by: "Heather Carlson" [carlsonh^-^umich.edu] The CSAR 2013 Benchmark Exercise starts on March *25th* (not Mar 4th) From owner-chemistry@ccl.net Fri Mar 1 18:07:00 2013 From: "Prof. Curt Breneman brenec%x%rpi.edu" To: CCL Subject: CCL: Announcement! (Indianapolis ACS Meeting) Emerging Technologies in Computational Chemistry Award Symposium (Sponsored by Schrodinger, Inc) Message-Id: <-48356-130301171729-16702-J+nfq/vOWC9qpbSXXB8DZA*_*server.ccl.net> X-Original-From: "Prof. Curt Breneman" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_047C_01CE16A0.A6DAF930" Date: Fri, 1 Mar 2013 17:17:28 -0500 MIME-Version: 1.0 Sent to CCL by: "Prof. Curt Breneman" [brenec ~ rpi.edu] This is a multipart message in MIME format. ------=_NextPart_000_047C_01CE16A0.A6DAF930 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear Colleagues, Call for Entries: 2012 Symposium on Emerging Technologies in Computational Chemistry ("Emerging Technologies") at the 246th American Chemical Society National Meeting, Indianapolis, IN Sept. 8-12 2013 >>>> Note: The Deadline for COMP Abstracts for the Indianapolis meeting is March 19th, 2013 <<<< $1,000 prize to be awarded at the end of the symposium! In cooperation with Schrodinger, Inc, the Computers in Chemistry Division (COMP) of the ACS will hold the annual Symposium on Emerging Technologies in Computational Chemistry at the 246th American Chemical Society National Meeting, Indianapolis, IN, Sept. 8-12 2013. The objective of the symposium is to stimulate, reward, and publicize methodological advances in computational chemistry. The talks will be evaluated at the meeting by a panel of experts on the quality of the presentation, and the impact that the research will have on the future of computational chemistry and allied sciences. The symposium is ideal for presenting your latest and best research on new techniques, applications, methods and software development. Schrodinger, Inc., sponsors the $1,000 prize for the best talk at the symposium. All are invited to participate. To take part, it is necessary to submit a regular short ACS abstract the PACS system. It is also necessary to also email a longer (~1000-word) abstract to the organizer. The talks must be original and not be duplicates of talks at other ACS symposia. The long abstracts will be evaluated, and those individuals selected for an oral presentation at the symposium will be notified. Applications for the Emerging Technologies Symposium that cannot be accepted will be rescheduled in one of the other COMP sessions at the meeting. Long abstracts must be sent by e-mail to: Prof. Curt M. Breneman ACS Division of Computers in Chemistry Head, RPI Department of Chemistry and Chemical Biology Brenec_at_rpi_dot_edu ------=_NextPart_000_047C_01CE16A0.A6DAF930 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear Colleagues,

Call for = Entries: 2012 Symposium on = Emerging Technologies in Computational Chemistry ("Emerging = Technologies") at the 246^th American Chemical Society = National Meeting, Indianapolis, IN Sept. 8-12 = 2013

= >>>> Note: The Deadline for COMP Abstracts for the = Indianapolis meeting is March 19th, 2013 = <<<<

$1,000 prize = to be awarded at the end of the symposium!

In cooperation = with Schrodinger, Inc, the Computers in Chemistry Division (COMP) of the = ACS will hold the annual Symposium on Emerging Technologies in = Computational Chemistry at the 246^th American Chemical = Society National Meeting, Indianapolis, IN, Sept. 8-12 2013. The = objective of the symposium is to stimulate, reward, and publicize = methodological advances in computational = chemistry.

The talks will be = evaluated at the meeting by a panel of experts on the quality of the = presentation, and the impact that the research will have on the future = of computational chemistry and allied sciences. The symposium is ideal = for presenting your latest and best research on new techniques, = applications, methods and software development.

Schrodinger, = Inc., sponsors the $1,000 prize for the best talk at the = symposium.

All are invited to = participate. To take part, it is necessary to submit = a

regular short ACS abstract the PACS system. = It is also necessary to also

email a longer = (~1000-word) abstract to the organizer. The talks must = be

original and not be duplicates of talks at = other ACS symposia. The long

abstracts will be = evaluated, and those individuals selected for an = oral

presentation at the symposium will be = notified. Applications for the

Emerging = Technologies Symposium that cannot be accepted will be = rescheduled

in one of the other COMP sessions at the = meeting.

Long abstracts = must be sent by e-mail to:

Prof. Curt M. = Breneman

ACS Division of Computers in = Chemistry

Head, RPI Department of Chemistry and = Chemical Biology

= Brenec_at_rpi_dot_edu

------=_NextPart_000_047C_01CE16A0.A6DAF930-- From owner-chemistry@ccl.net Fri Mar 1 18:42:00 2013 From: "Curt M Breneman brenec_-_rpi.edu" To: CCL Subject: CCL: Emerging Technologies Symposium Announcement - ACS Indianapolis Message-Id: <-48357-130301172355-22091-817U10ddKZpZ5K2xUNPtCg:-:server.ccl.net> X-Original-From: "Curt M Breneman" Date: Fri, 1 Mar 2013 17:23:54 -0500 Sent to CCL by: "Curt M Breneman" [brenec#,#rpi.edu] Dear Colleagues, Call for Entries: 2012 Symposium on Emerging Technologies in Computational Chemistry ("Emerging Technologies") at the 246th American Chemical Society National Meeting, Indianapolis, IN Sept. 8-12 2013 >>>> Note: The Deadline for COMP Abstracts for the Indianapolis meeting is March 19th, 2013 <<<< $1,000 prize to be awarded at the end of the symposium! In cooperation with Schrodinger, Inc, the Computers in Chemistry Division (COMP) of the ACS will hold the annual Symposium on Emerging Technologies in Computational Chemistry at the 246th American Chemical Society National Meeting, Indianapolis, IN, Sept. 8-12 2013. The objective of the symposium is to stimulate, reward, and publicize methodological advances in computational chemistry. The talks will be evaluated at the meeting by a panel of experts on the quality of the presentation, and the impact that the research will have on the future of computational chemistry and allied sciences. The symposium is ideal for presenting your latest and best research on new techniques, applications, methods and software development. Schrodinger, Inc., sponsors the $1,000 prize for the best talk at the symposium. All are invited to participate. To take part, it is necessary to submit a regular short ACS abstract the PACS system. It is also necessary to also email a longer (~1000-word) abstract to the organizer. The talks must be original and not be duplicates of talks at other ACS symposia. The long abstracts will be evaluated, and those individuals selected for an oral presentation at the symposium will be notified. Applications for the Emerging Technologies Symposium that cannot be accepted will be rescheduled in one of the other COMP sessions at the meeting. Long abstracts must be sent by e-mail to: Prof. Curt M. Breneman ACS Division of Computers in Chemistry Head, RPI Department of Chemistry and Chemical Biology Brenec_at_rpi_dot_edu From owner-chemistry@ccl.net Fri Mar 1 23:03:00 2013 From: "HARRY STERN hstern16__mac.com" To: CCL Subject: CCL: Question on Symmetry Message-Id: <-48358-130301225947-17025-Uzea3R6gWJ8FYynUGAws5Q::server.ccl.net> X-Original-From: HARRY STERN Content-type: multipart/alternative; boundary="Apple-Mail=_60DB566F-0E0A-4761-AA15-980D4A3EDF85" Date: Fri, 01 Mar 2013 22:58:59 -0500 MIME-version: 1.0 (Mac OS X Mail 6.2 $1499$) Sent to CCL by: HARRY STERN [hstern16%a%mac.com] --Apple-Mail=_60DB566F-0E0A-4761-AA15-980D4A3EDF85 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=windows-1252 hi Sergio, clearly Jim didn't know the answer. Whenever someone = expresses impatience with a question, it is always for that reason and = means it is a good question. I didn't know either (it's been a while = since I had group theory) but I found these pages very helpful=20 http://en.wikipedia.org/wiki/Point_groups_in_three_dimensions http://www.chem.uky.edu/research/Grossman/stereo/pointgroups.HTML after reading those, I would say that the essential difference between = the dihedral groups and the cyclic groups is that the former have = additional rotational symmetry (in addition to the primary symmetry of = rotation about an axis). The latter do not. There is a dihedral family of point groups, but within that family, = there are many different groups (in fact, infinitely many). So in fact, = cyclohexane and O2 have different point groups, as you would expect for = such different-looking molecules. The point group for the chair conformation of cyclohexane is D3d, while = homonuclear diatomics have the same point group as a cylinder, D inf h. = Benzene has the point group D6h (just like a cylinder, but a six-fold = axis of symmetry instead of an infinite-fold axis). Also - if you don't = consider just a single conformation of cyclohexane, but think of the = average structure on a longer timescale where it can interconvert = between chair and boat, it has exactly the same symmetry as benzene. hope I've got all this right best - Harry On Mar 1, 2013, at 9:55 AM, Jim Kress ccl_nospam:+:kressworks.com = wrote: > Have you actually read or studied any of the many references to = Symmetry and the use of Symmetry in Chemistry? > =20 > Try these: >=20 > =93Chemical Applications of Group Theory=94, F. Albert Cotton, = Wiley-Interscience > = http://www.amazon.com/Chemical-Applications-Group-Theory-Edition/dp/047151= 0947/ref=3Dsr_1_1?ie=3DUTF8&qid=3D1362149201&sr=3D8-1&keywords=3Dchemical+= applications+of+group+theory > =20 > =93Group Theory and Chemistry=94 (Dover Books on Chemistry) by David = M. Bishop > = http://www.amazon.com/Molecular-Symmetry-Group-Theory-Introduction/dp/0471= 489395/ref=3Dsr_1_2?ie=3DUTF8&qid=3D1362149201&sr=3D8-2&keywords=3Dchemica= l+applications+of+group+theory > =20 > =93Molecular Symmetry and Group Theory=94 by Robert L. Carter > = http://www.amazon.com/Molecular-Symmetry-Theory-Robert-Carter/dp/047114955= 1/ref=3Dsr_1_5?ie=3DUTF8&qid=3D1362149201&sr=3D8-5&keywords=3Dchemical+app= lications+of+group+theory > =20 > In general: >=20 > = http://www.amazon.com/s/ref=3Dnb_sb_noss_1?url=3Dsearch-alias%3Daps&field-= keywords=3Dchemical+applications+of+group+theory > =20 > Or these: > =20 > =93Symmetry in Chemistry=94 (Dover Books on Chemistry) by Hans H. = Jaffe and Milton Orchin > = http://www.amazon.com/Symmetry-Chemistry-Dover-Books/dp/0486421813/ref=3Ds= r_1_1?ie=3DUTF8&qid=3D1362149423&sr=3D8-1&keywords=3DSymmetry+in+Chemistry= > =20 > =93Symmetry and Structure: Readable Group Theory for Chemists=94 by = Sidney F. A. Kettle > = http://www.amazon.com/Symmetry-Structure-Readable-Theory-Chemists/dp/04700= 60409/ref=3Dsr_1_3?ie=3DUTF8&qid=3D1362149423&sr=3D8-3&keywords=3DSymmetry= +in+Chemistry > =20 > In general: > =20 > = http://www.amazon.com/s/ref=3Dnb_sb_noss?url=3Dsearch-alias%3Daps&field-ke= ywords=3DSymmetry+in+Chemistry&rh=3Di%3Aaps%2Ck%3ASymmetry+in+Chemistry > =20 > Or in Google Books: >=20 > https://www.google.com/search?tbm=3Dbks&hl=3Den&q=3Dsymmetry+in+chemistr= y > =20 > Or just Google: > =20 > https://www.google.com/search?q=3Dsymmetry%20in%20chemistry > =20 > =20 > Jim Kress > =20 > =20 > From: owner-chemistry+ccl_nospam=3D=3Dkressworks.com^_^ccl.net = [mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com^_^ccl.net] On = Behalf Of Sergio Manzetti sergio.manzetti-*-gmx.com > Sent: Friday, March 01, 2013 6:08 AM > To: Kress, Jim=20 > Subject: CCL: Question on Symmetry > =20 > Dear all, I have a question on the Dihedral group in the point group = definitions. >=20 > What is the main feature that differs the dihedral group (Dn) from the = cyclic group (Cn) in terms of rules? >=20 > The reason I ask is that, accordinng to what I have found, both oxygen = (which is linear) and cyclohexane (which is cyclic, but not planar) = belong to the Dihedral point group. >=20 > Why is that? These molecules are so different, that one would prefer = to put the cyclohexane in the same group with benzene for instance. >=20 > Best wishes >=20 > Sergio --Apple-Mail=_60DB566F-0E0A-4761-AA15-980D4A3EDF85 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=windows-1252

hi Sergio, clearly Jim = didn't know the answer. Whenever someone expresses impatience with = a question, it is always for that reason and means it is a good = question. I didn't know either (it's been a while since I had = group theory) but I found these pages very = helpful

htt= p://en.wikipedia.org/wiki/Point_groups_in_three_dimensions

<= a = href=3D"http://www.chem.uky.edu/research/Grossman/stereo/pointgroups.HTML"= >http://www.chem.uky.edu/research/Grossman/stereo/pointgroups.HTML

after reading those, I would say that the = essential difference between the dihedral groups and the cyclic groups = is that the former have additional rotational symmetry (in addition to = the primary symmetry of rotation about an axis). The latter do = not.

There is a dihedral family of point = groups, but within that family, there are many different groups (in = fact, infinitely many). So in fact, cyclohexane and O2 have = different point groups, as you would expect for such different-looking = molecules.

The point group for the chair conformation of = cyclohexane is D3d, while homonuclear diatomics have the same point = group as a cylinder, D inf h. Benzene has the point group D6h = (just like a cylinder, but a six-fold axis of symmetry instead of an = infinite-fold axis). Also - if you don't consider just a single = conformation of cyclohexane, but think of the average structure on a = longer timescale where it can interconvert between chair and boat, it = has exactly the same symmetry as benzene.

hope = I've got all this right

best - = Harry

On Mar 1, 2013, at 9:55 AM, Jim = Kress ccl_nospam:+:kressworks.com = <owner-chemistry^^ccl.net> = wrote:

Have you actually read = or studied any of the many references to Symmetry and the use of = Symmetry in Chemistry?

Try these:

=93Chemical Applications of = Group Theory=94, F. Albert Cotton, = Wiley-Interscience

=93Group Theory and = Chemistry=94 (Dover Books on Chemistry) by David M. = Bishop

=93Molecular Symmetry = and Group Theory=94 by Robert L. Carter

In general:

Or = these:

=93Symmetry in Chemistry=94 (Dover Books on = Chemistry) by Hans H. Jaffe and Milton = Orchin
http://www.amazon.com/Symmetry-Chemistry-Dover-Books/dp/0486421813/ref=3D= sr_1_1?ie=3DUTF8&qid=3D1362149423&sr=3D8-1&keywords=3DSymmetry= +in+Chemistry

=93Symmetry and Structure: Readable Group = Theory for Chemists=94 by Sidney F. A. = Kettle

In = general:

Or in Google Books:

Or just Google:

Jim = Kress

owner-chemistry+ccl_nospam=3D= =3Dkressworks.com^_^ccl.net [mailto:owner-chemistry+ccl_n= ospam=3D=3Dkressworks.com^_^ccl.net] On Behalf Of Sergio Manzetti = sergio.manzetti-*-gmx.com
Sent: Friday, March 01, 2013 6:08 = AM
To: Kress, = Jim
Subject: CCL: Question on = Symmetry
Dear all, I = have a question on the Dihedral group in the point group = definitions.

What is the main feature that differs the dihedral = group (Dn) from the cyclic group (Cn) in terms of rules?

The = reason I ask is that, accordinng to what I have found, both oxygen = (which is linear) and cyclohexane (which is cyclic, but not planar) = belong to the Dihedral point group.

Why is that? These molecules = are so different, that one would prefer to put the cyclohexane in the = same group with benzene for instance.

Best = wishes

Sergio

= --Apple-Mail=_60DB566F-0E0A-4761-AA15-980D4A3EDF85--