From owner-chemistry@ccl.net Wed Jun 18 06:21:00 2014 From: "Rina Dao rina.dao=-=gmail.com" To: CCL Subject: CCL: reaction barrier and the orbital gap Message-Id: <-50226-140618051011-18057-9T+6zVdGjObpWNsfrNtXYg .. server.ccl.net> X-Original-From: "Rina Dao" Date: Wed, 18 Jun 2014 05:10:10 -0400 Sent to CCL by: "Rina Dao" [rina.dao_._gmail.com] Fellows, I am wondering about the relationship between the calculated activation energy and the (also calculated)energy gap of frontier orbitals of the substrate. For example, I have done some calculation on the LUMO orbital of one reactant and the HOMO of the other(they are the best energy match). So, does the Ea have inner connection with the "gap"? Or, could the Ea be regarded almost equal to the difference of energy of one molecule's LUMO and the other's HOMO ? From owner-chemistry@ccl.net Wed Jun 18 07:49:00 2014 From: "Cina Foroutan-Nejad canyslopus[#]yahoo.co.uk" To: CCL Subject: CCL: reaction barrier and the orbital gap Message-Id: <-50227-140618074741-13976-60meXA8KrFtopv+3HWiCbw.@.server.ccl.net> X-Original-From: Cina Foroutan-Nejad Content-Type: multipart/alternative; boundary="-1378300412-1229061514-1403092054=:60412" Date: Wed, 18 Jun 2014 12:47:34 +0100 MIME-Version: 1.0 Sent to CCL by: Cina Foroutan-Nejad [canyslopus]~[yahoo.co.uk] ---1378300412-1229061514-1403092054=:60412 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Rina,=0A=0AYes, such relationship has been proposed before. Check this= nice book by Addy Pross:=0A=0Ahttp://eu.wiley.com/WileyCDA/WileyTitle/prod= uctCd-0471555991.html=0A=0A=0ASason Shaik and Addy Pross have discussed thi= s issue in details in a series of publications.=0A=0ACiao,=0ACina=0A-------= ----------------------------------------------------------=0ACina Foroutan-= Nejad, PhD=0ANational Center for Biomolecular Researches,=0AMasaryk Univers= ity, Brno,=0ACzech Republic=0Ahttps://muni.academia.edu/CinaForoutanNejad= =0A=0A=0A=0AOn Wednesday, 18 June 2014, 13:38, Rina Dao rina.dao=3D-=3Dgmai= l.com wrote:=0A =0A=0A=0A=0ASent to CCL by: "Rina= =A0 Dao" [rina.dao_._gmail.com]=0AFellows,=0AI am wondering about the relat= ionship between the calculated activation energy =0Aand the (also calculate= d)energy gap of frontier orbitals of the substrate. For =0Aexample, I have = done some calculation on the LUMO orbital of one reactant and =0Athe HOMO o= f the other(they are the best energy match).=A0 So, does the Ea have =0Ainn= er connection with the "gap"? Or, could=A0 the Ea be regarded almost equal = to =0Athe difference of energy of one molecule's LUMO and the other's HOMO = ?=0A=0A=0A=0A-=3D This is automatically added to each message by the mailin= g script =3D-=0ATo recover the email address of the author of the message, = please change=0Athe strange characters on the top line to the ]=[ sign. You c= an also=0A=0A=0AE-mail= to subscribers: CHEMISTRY]=[ccl.net or use:=0A=A0 =A0 =A0 http://www.ccl.net= /cgi-bin/ccl/send_ccl_message=0A=0AE-mail to administrators: CHEMISTRY-REQU= EST]=[ccl.net or use=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_me= ssage=0A=0A=0A=A0 =A0 =A0 http://www.ccl.net/chemist= ry/sub_unsub.shtml=0A=0ABefore posting, check wait time at: http://www.ccl.= net=0A=0A=0AConferences: http://server.ccl.net= /chemistry/announcements/conferences/=0A=0ASearch Messages: http://www.ccl.= net/chemistry/searchccl/index.shtml=0A=0AIf your mail bounces from CCL with= 5.7.1 error, check:=0A=A0 =A0 =A0=0A=0ARTF= I: http://www.ccl.net/chemistry/aboutccl/instructions/ ---1378300412-1229061514-1403092054=:60412 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear R= ina,
=
Yes, such relationship has been proposed before. Check this nice book by= Addy Pross:

http://eu= .wiley.com/WileyCDA/WileyTitle/productCd-0471555991.html
Sason Shaik and Addy Pross have discussed this issue in details in a = series of publications.

Cia= o,
Cina
---------------------------------------------------------------= --
Cina Foroutan-Nejad, PhD
National Center for Biomolecular Researches,
Masary= k University, Brno,
Czech Republic
https://muni.aca= demia.edu/CinaForoutanNejad


= On Wednesday, 18 June 2014, 13:38, Rina Dao rina.dao=3D-=3Dgmail.com <o= wner-chemistry]=[ccl.net> wrote:
=


Sent to CCL by: "Rina=   Dao" [rina.dao_._gmail.com]
Fellows,
I am wondering about the relationship between the calcul= ated activation energy
and the (also calculated)e= nergy gap of frontier orbitals of the substrate. For
example, I have done some calculation on the LUMO orbital of one reac= tant and
the HOMO of the other(they are the best = energy match).  So, does the Ea have
inner c= onnection with the "gap"? Or, could  the Ea be regarded almost equal t= o
the difference of energy of one molecule's LUMO= and the other's HOMO ?

=

-=3D This is automatica= lly added to each message by the mailing script =3D-
the strange characters on = the top line to the ]=[ sign. You can also
look up t= he X-Original-From: line in the mail header.

E-mail to subscribers: CHEMISTRY]=[= ccl.net or use:
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST]=[ccl.net or use
      http://w= ww.ccl.net/cgi-bin/ccl/send_ccl_message

      http://www.ccl.net/c= hemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs Conferences: htt= p://server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml

If your mail bounces from CCL with 5.= 7.1 error, check:
      ht= tp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/a= boutccl/instructions/




---1378300412-1229061514-1403092054=:60412-- From owner-chemistry@ccl.net Wed Jun 18 14:35:01 2014 From: "Aniruddha Ganguly ani.physichem!=!gmail.com" To: CCL Subject: CCL: Problems regarding NBO calculations on gaussian Message-Id: <-50228-140618112004-22239-+WuMetM5vo1ev41fxcB33A,server.ccl.net> X-Original-From: "Aniruddha Ganguly" Date: Wed, 18 Jun 2014 11:20:04 -0400 Sent to CCL by: "Aniruddha Ganguly" [ani.physichem#%#gmail.com] Dear CCL users, I am facing some problems regarding an NBO calculation in an O-H...N Hydrogen bonding system. I have used POP=NBOREAD option at the route section to get the necessary output.As usual, to get the overlap integral value or the second order perturbative correction term E(2), I have to at first locate the sigma* NBO of the O-H bond along with the lone pair NBO of the N atom. But, in the output file, the sigma* NBO of the O-H bond is not specified. So, I can't evaluate the hydrogen bond energy. It is to further mention that an AIM calculation confirmed the presence of the aforesaid hydrogen bond in that system. Can anyone please help? Regards, Aniruddha Ganguly Senior Research Fellow Department of Chemistry University of Calcutta 92 APC Road, Kolkata-700009, India E-mail: ani.physichem[A]gmail.com