wrote: >=20 >=20 > Sent to CCL by: "Renjith Raveendran Pillai" = [renjithkadavoor:_:gmail.com] > Dear Friends, > I have calculated the SCF GIAO magnetic shiedling tensor (ppm) in DMSO = using Gaussian09 for a chalcone derivative at b3lyp/6-311g++(d,p) level. = In order to calculate 1H and 13 C NMR chemical shifts values = theoretically, I want to know the values of absolute shielding constants = of hydrogen and carbon. Anyone Please help me. > Regards > Dr. Renjith Raveendran Pillai > Assistant Professor > Univeristy of Kerala > Trivandrum, Kerala, India > email: renjithkadavoor]-[gmail.com >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 _____________________________________ Prof. Dr. Marcel Swart, FRSC ICREA Research Professor at Institut de Qu=C3=ADmica Computacional i Cat=C3=A0lisi (IQCC) Univ. Girona (Spain) COST Action CM1305 (ECOSTBio) chair Girona Seminar 2016 organizer IQCC director RSC Advances associate editor Young Academy of Europe member web http://www.marcelswart.eu vCard addressbook://www.marcelswart.eu/MSwart.vcf --Apple-Mail=_B0FB073B-2F95-4F78-BE78-1CE0133D7268 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 Dear Renjith,

you can calculate these as well of course. Below you will = find

some coordinates for TMS. We used these e.g. = in

Ll. = Armangu=C3=A9, M. Sol=C3=A0 and M. Swart
"Nuclear = shieldings with the SSB-D functional"
J. Phys. Chem. = A 2011, 115, 1250-1256

http://dx.doi.org/10.1021/jp108327c

And reference values for = chemical shieldings can be obtained

at many places, = e.g.

http://www.chem.wisc.edu/areas/reich/nmr/c13-data/cdata.htm=

Marcel

Si = 0.00000000       0.00000000 =       0.00000000
C       1.11488612 =       1.11488612 =      -1.11488612
H =       0.50614867 =       1.76488962 =      -1.76488962
H =       1.76488962 =       1.76488962 =      -0.50614867
H =       1.76488962 =       0.50614867 =      -1.76488962
C =      -1.11488612 =      -1.11488612 =      -1.11488612
H =      -1.76488962 =      -1.76488962 =      -0.50614867
H =      -1.76488962 =      -0.50614867 =      -1.76488962
H =      -0.50614867 =      -1.76488962 =      -1.76488962
C =       1.11488612 =      -1.11488612 =       1.11488612
H       1.76488962 =      -1.76488962 =       0.50614867
H       1.76488962 =      -0.50614867 =       1.76488962
H       0.50614867 =      -1.76488962 =       1.76488962
C      -1.11488612 =       1.11488612 =       1.11488612
H      -1.76488962 =       1.76488962 =       0.50614867
H      -1.76488962 =       0.50614867 =       1.76488962
H      -0.50614867 =       1.76488962 =       1.76488962

On 01 Aug 2016, at 03:54, = Renjith Raveendran Pillai renjithkadavoor * gmail.com <owner-chemistry-*-ccl.net> wrote:

Sent to CCL by: "Renjith Raveendran Pillai" = [renjithkadavoor:_:gmail.com]
Dear Friends,
I = have calculated the SCF GIAO magnetic shiedling tensor (ppm) in DMSO = using Gaussian09 for a chalcone derivative at b3lyp/6-311g++(d,p) level. = In order to calculate 1H and 13 C NMR chemical shifts values = theoretically, I want to know the values of absolute shielding constants = of hydrogen and carbon. Anyone Please help me.
Regards
Dr. Renjith Raveendran Pillai
Assistant = Professor
Univeristy of Kerala
Trivandrum, = Kerala, India
email: renjithkadavoor]-[gmail.com

-=3D This is automatically = added to each message by the mailing script =3D-
To = recover the email address of the author of the message, please change
the strange characters on the top line to the -*- sign. You can = also
look up the X-Original-From: line in the mail = header.

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_____________________________________
Prof. Dr. Marcel Swart, FRSC

ICREA= Research Professor at
Institut de Qu=C3=ADmica = Computacional i Cat=C3=A0lisi (IQCC)
Univ. Girona = (Spain)

COST Action CM1305 (ECOSTBio) = chair
Girona Seminar 2016 organizer

IQCC director

RSC Advances associate editor

Young Academy of Europe member

web
http://www.marcelswart.eu
vCard
addressbook://www.marcelswart.eu/MSwart.vcf

= --Apple-Mail=_B0FB073B-2F95-4F78-BE78-1CE0133D7268-- From owner-chemistry@ccl.net Mon Aug 1 09:16:00 2016 From: "Jan Jensen compchemhighlights ~ gmail.com" To: CCL Subject: CCL: Computational Chemistry Highlight: July issue Message-Id: <-52341-160801042518-22906-qux4cyQyhyfP3wfFx46IzA:-:server.ccl.net> X-Original-From: Jan Jensen Content-Type: multipart/alternative; boundary=94eb2c14c282b987660538fe56ce Date: Mon, 1 Aug 2016 10:25:11 +0200 MIME-Version: 1.0 Sent to CCL by: Jan Jensen [compchemhighlights---gmail.com] --94eb2c14c282b987660538fe56ce Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable The July issue of Computational Chemistry Highlights is out. CCH is an overlay journal th= at identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here . Table of content for this issue features contributions from CCH editors Steven Bachrach and Jan Jensen: Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes Dehydro-Diels-Alder Reactions Direct Spectroscopic Evidence for an n=E2=86=92=CF=80* Interaction Redox Switching of Orthoquinone-Containing Aromatic Compounds with Hydrogen and Oxygen Gas Interested in more? There are many ways to subscribe to CCH updates . Also, for your daily computational chemistry fix subscribe to Computational Chemistry Daily --94eb2c14c282b987660538fe56ce Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

The July issue of=C2=A0Computational Chemis= try Highlights=C2=A0is out.

CCH is an=C2=A0overlay journal=C2=A0that identifies the most important papers in = computational and theoretical chemistry published in the last 1-2 years. CC= H is not affiliated with any publisher: it is a free resource run by scient= ists for scientists.=C2=A0You can read mo= re about it here.

Ta= ble of content for this issue features contributions from CCH editors Steve= n Bachrach and Jan Jensen:

Diverse Optimal Molecular L= ibraries for Organic Light-Emitting Diodes

De= hydro-Diels-Alder Reactions

Direc= t Spectroscopic Evidence for an n=E2=86=92=CF=80* Interaction

Redox Switching of Orthoquinone-Containing Aromati= c Compounds with Hydrogen and Oxygen Gas

Interested in more?=C2=A0There are many ways to= subscribe to CCH updates.

Also, for your daily computational chemistry fix subscribe = to=C2=A0Computational Ch= emistry Daily

--94eb2c14c282b987660538fe56ce-- From owner-chemistry@ccl.net Mon Aug 1 10:02:00 2016 From: "Hans-Ullrich SIEHL ullrich.siehl%x%uni-ulm.de" To: CCL Subject: CCL:G: Absolute shielding constatn of H and C in TMS for NMR chemical shift Message-Id: <-52342-160801095537-21236-o72E0km8Lt61bOKO0n4Prg/./server.ccl.net> X-Original-From: Hans-Ullrich SIEHL Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Mon, 1 Aug 2016 15:55:21 +0200 MIME-Version: 1.0 Sent to CCL by: Hans-Ullrich SIEHL [ullrich.siehl-$-uni-ulm.de] Don�t forget that TMS has symmetry TD Hans-Ullrich Siehl Mon 01.08.2016, 15:55:07 (CEST) On 01.08.2016 08:10, Norrby, Per-Ola Per-Ola.Norrby#,#astrazeneca.com wrote: > > Sent to CCL by: "Norrby, Per-Ola" [Per-Ola.Norrby-,-astrazeneca.com] > Just calculate tetramethylsilane (TMS) at exactly the same level, and use that calculated value as zero. A very rapid calculation. > > /Per-Ola > > Sent from my iPhone > >> On 1 aug. 2016, at 04:35, Renjith Raveendran Pillai renjithkadavoor * gmail.com wrote: >> >> >> Sent to CCL by: "Renjith Raveendran Pillai" [renjithkadavoor:_:gmail.com] >> Dear Friends, >> I have calculated the SCF GIAO magnetic shiedling tensor (ppm) in DMSO using Gaussian09 for a chalcone derivative at b3lyp/6-311g++(d,p) level. In order to calculate 1H and 13 C NMR chemical shifts values theoretically, I want to know the values of absolute shielding constants of hydrogen and carbon. Anyone Please help me. >> Regards >> Dr. Renjith Raveendran Pillai >> Assistant Professor >> Univeristy of Kerala >> Trivandrum, Kerala, India >> email: renjithkadavoor]-[gmail.com> >> > ________________________________ > > > Confidentiality Notice: This message is private and may contain confidential and proprietary information. If you have received this message in error, please notify us and remove it from your system and note that you must not copy, distribute or take any action in reliance on it. Any unauthorized use or disclosure of the contents of this message is not permitted and may be unlawful.> >