CCL:G: Problems on NICS calculation Using Gaussian

[cina foroutan <canyslopus-*-yahoo.co.uk>]

Dear Manish,

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 addition, it is good to know that NICS as an aromaticity index has lots of shortcomings beside its advantages. For Shortcomings of NICS carefully read these papers:

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

Phys. Chem. Chem. Phys., 2011, 13, 12655.

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

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

Also you can consider other methods for measuring magnetic aromaticity which are not based on a singlepoint index like NICS. See for example this paper:

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

Good luck,

Cina

==================================================

Cina Foroutan-Nejad, Ph.D.

http://independent.academia.edu/CinaForoutanNejad

---

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

Sent to CCL by: "manish kumar upadhyay" [manish.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 Schleyer. Kindly tell me the all steps involed the processes starting from submittin a job and analysing its output.



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