=0ASent: Monday, 30 July 2012, 13:32=0ASubject: CCL: Problems = on NICS calculation Using Gaussian=0A =0A=0ASent to CCL by: "manish kumar u= padhyay" [manish.d912*|*hotmail.com]=0ASir,I wanted to know the stepwise pr= ocedure to calculate the nuclear independent chemical shieft values at any = given point of space in a molecule using a ghost atom (Bq),as were praposed= by Schleyer. Kindly tell me the all steps involed the processes starting f= rom submittin a job and analysing its output.=0A=0A=0A=0A-=3D This is autom= atically added to each message by the mailing script =3D-=0ATo recover the = email address of the author of the message, please change=0Athe strange cha= racters on the top line to the ^^^ sign. You can also=0Alook up the X-Origina= l-From: line in the mail header.=0A=0AE-mail to subscribers: CHEMISTRY^^^ccl.= net or use:=0A=A0 =A0 =A0= =0A=0A=0A=A0 =A0 = =A0=0A=0ASubscribe/Unsubscr= ibe: =0A=A0 =A0 =A0=0A=0ABefor= e posting, check wait time at: http://www.ccl.net=0A=0AJob: http://www.ccl.= net/jobs =0AConferences: http://server.ccl.net/chemistry/announcements/conf= erences/=0A=0ASearch Messages: http://www.ccl.net/chemistry/searchccl/index= .shtml=0A=0A=0A=A0 = =A0 =A0=0A=0ARTFI: http://www.ccl.net/chemi= stry/aboutccl/instructions/ ---357169082-1354380957-1343682567=:36898 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Dear Man= ish,

For computing NICS = you must place a Bq in or above the ring center of your molecule and submit= an NMR job. Then read "Isotropic shielding" values for isotropic NICS and = the out-of-plane component of shielding for NICSzz values. Be careful that = NICS is negative of the shielding values.

In additio= n, it is good to know that NICS as an aromaticity index has lots of shortco= mings beside its advantages. For Shortcomings of NICS carefully read these = papers:

Phys. Chem. Chem. Phys., 2010, 12, 12630.

Phys. Chem. Chem. Phys., 201= 1, 13, 12655.

J. Comput. Chem. 2011, 32, 2422.

J. Phys. Chem. A, 2011, 115, 12708

Also you can cons= ider other methods for measuring magnetic aromaticity which are not based o= n a singlepoint index like NICS. See for example this paper:

J. Phys. Chem. A, 2011, 115, 12555.

Good luck,

Cina

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D

Cina Foroutan-Nejad, Ph.D.

http://independent.academia.edu/CinaForoutanNejad

From: manish kumar= upadhyay manish.d912]=3D[hotmail.com <owner-chemistry^^^ccl.net>
To: "Foroutan-Nejad, Cina " = <canyslopus^^^yahoo.co.uk>
S= ent: Monday, 30 July 2012, 13:32
Subject: CCL: Problems on NICS calculation Using Gaus= sian

Sent to CCL by: "manish kumar upadhyay" [ma= nish.d912*|*hotmail.com]
Sir,I wanted to know the stepwise procedure to = calculate the nuclear independent chemical shieft values at any given point= of space in a molecule using a ghost atom (Bq),as were praposed by Schleye= r. Kindly tell me the all steps involed the processes starting from submitt= in a job and analysing its output.

-=3D This is automaticall= y added to each message by the mailing script =3D-
To recover the email = address of the author of the message, please change
the strange characte= rs on the top line to the ^^^ sign. You can also
look up the X-Original-From: l= ine 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-REQUE= ST^^^ccl.net or use
http://www.ccl.net/cgi-bin= /ccl/send_ccl_message
&= nbsp; http://www.ccl.net/chemistry/sub_unsub.shtml

Before postin= g, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conference= s: http://server.ccl.net/chemistry/announcements/conferences/=

Search Messages: http://www.ccl.net/chemistry/searchccl/i= ndex.shtml

If your mail bounces from CCL with 5.7.1 error, check= :
http://www.ccl.net/spammers.txt

RTFI: http:/= /www.ccl.net/chemistry/aboutccl/instructions/

---357169082-1354380957-1343682567=:36898--