=0ASent: Th= ursday, March 29, 2012 5:26 PM=0ASubject: CCL: calcualtion of kinetic isoto= pic effect values=0A =0A=0ASent to CCL by: "Jaccob=C2=A0 Madhavan" [chemjac= cob _ yahoo.co.in]=0ADear Friends,=0A=0AGreetings! For the calculation of k= inetic isotopic effect(KIE) values, optimization with deutrium is needed or= only frequency calcualtion is enough. Any help in this regard will be high= ily appreciated.=0A=0Awith best regards=0AJaccob=0A=0A=0A=0A-=3D This is au= tomatically added to each message by the mailing script =3D-=0ATo recover t= he email address of the author of the message, please change=0Athe strange = characters on the top line to the ~ sign. You can also=0Alook up the X-Orig= inal-From: line in the mail header.=0A=0AE-mail to subscribers: CHEMISTRY ~ c= cl.net or use:=0A=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_c= cl_message=0A=0A= =0A=C2=A0 =C2=A0 =C2=A0=0A= =0A=0A=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemis= try/sub_unsub.shtml=0A=0ABefore posting, check wait time at: http://www.ccl= .net=0A=0A=0AConferences: http://server.ccl.ne= t/chemistry/announcements/conferences/=0A=0ASearch Messages: http://www.ccl= .net/chemistry/searchccl/index.shtml=0A=0AIf your mail bounces from CCL wit= h 5.7.1 error, check:=0A=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammers.tx= t=0A=0A--630850330-1120368410-1333041429=:4455 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable

Although the <= span>X-D and X-H bond distances are very slightly different, I= don't know any program that can calculate that difference. The optimizatio= ns are done in the Born-Oppenheimer approximation and the mass of the nucle= i are not taken into account, only their charge. As far as I know (and as f= ar as all QM software know) deuterium and protium have the same charge, so = no reoptimization is necessary. Anyway, the error of the theoretical method= is way bigger than the difference in the real bond lengths.

Maybe this is a good opportunity to re= commend an essay by Simmons and Hartwig that just appeared in ACIE regardin= g the analysis of the KIE for inter and intramolecular competition, an issu= e that has been overlooked an has been the root of more than one error:
Angewandte Chemie International Edition<= /i> 2012, 51, 3066=E2=80=933072.

=0A

=0A =0A

Best,
Sebastian.

From: Jaccob Madhavan chemjaccob(~)yahoo.co.in <own= er-chemistry ~ ccl.net>
To: "Kozuch, Sebastian " <kozuchs ~ yahoo.com>
Sent: Thursday, March 29, 2012 5:2= 6 PM
Subject: CCL: cal= cualtion of kinetic isotopic effect values

=0A
Se= nt to CCL by: "Jaccob Madhavan" [chemjaccob _ yahoo.co.in]
Dear Fr= iends,

Greetings! For the calculation of kinetic isotopic effect(KIE= ) values, optimization with deutrium is needed or only frequency calcualtio= n is enough. Any help in this regard will be highily appreciated.

wi= th best regards
Jaccob

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