QUANTIFICATION OF AROMATICITY BASED ON INTERACTION COORDINATES: A NEW APPROACH

2/20/2018

Sarvesh Kumar Pandey, Department of Chemistry, Indian Institute of Technology Kanpur, E-mail: skpandey@iitk.ac.in

Sarvesh K. Pandey

2/21/2018 03:04:04 am

I appeal to all VCSRA2018 participants that please look into the given new proposal to quantify the aromaticity and deliver your comments.
Please don't hesitate to ask any thing regarding this new developed method and its applicability.
Feel free to ask anytime.
I will try my best to satisfy everybody.

Thanks.

Dr. Ambrish

2/21/2018 03:36:41 am

Congratulations Dear Sarvesh for proposing a new method to quantify aromaticity. I have a few queries regarding the same.

1. What is the criteria of distinguishing aromaticity, non-aromaticity and anti-aromaticity in your devised method?

2. As known NICS values are sensitive to basis sets used, what about AIBIC?

3. Whether this index is electronic or structural criteria of the quantification of aromaticity?

Sarvesh K. Pandey

2/25/2018 03:32:58 am

Good questions Dr. Ambrish.........
1. Our first goal was to give a method for the quantification of aromaticity not to distinguish all the above three marked by you and it is under study process.
2. It is less dependent on the basis set but not like NICS as NICS is too much sensitive. The AIBIC will always give the same order of relative aromaticity index though the basis set is changed.
3. Its electronic criteria because every thing is derived from the molecular force force calculations.

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