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#1 2017-09-21 13:56:51

I_was_a_baby
Member
Registered: 2017-09-11
Posts: 20

A Comparison for Aromaticity of C6H6 and B3N3H6

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#2 2017-09-22 07:37:45

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 72
Website

Re: A Comparison for Aromaticity of C6H6 and B3N3H6

em...
When studying ELF and LOL, you should investigate ELF-pi and LOL-pi, rather than total ELF and LOL, because the main difference of aromaticity between these two molecules comes from remarkably different behavior of pi electrons.
Analysis of six-center bond order (total or pi-electron only) should not be omitted, this is much more meaningful than analyzing Mayer bond order between neighboring atoms in the ring.
Through out the present study, I found only NICS explains the different aromaticity of the two molecules. Notice that the caption of Tables 5 and 6 is not appropriate, since NICS is defined as negative of magnetic shielding value.

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#3 2017-09-23 07:27:13

I_was_a_baby
Member
Registered: 2017-09-11
Posts: 20

Re: A Comparison for Aromaticity of C6H6 and B3N3H6

sobereva wrote:

em...
When studying ELF and LOL, you should investigate ELF-pi and LOL-pi, rather than total ELF and LOL, because the main difference of aromaticity between these two molecules comes from remarkably different behavior of pi electrons.
Analysis of six-center bond order (total or pi-electron only) should not be omitted, this is much more meaningful than analyzing Mayer bond order between neighboring atoms in the ring.
Through out the present study, I found only NICS explains the different aromaticity of the two molecules. Notice that the caption of Tables 5 and 6 is not appropriate, since NICS is defined as negative of magnetic shielding value.

1, the plots of ELF-pi and LOL-pi have been plotted and analyzed in the new article.

2, the analysis of six-center bond order of two molecules have been computed.

3, the captions of Tables 5 and 6 have been modified.

4, the new article modified has been uploaded.

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#4 2017-09-27 07:22:27

lonemen
Member
Registered: 2017-09-27
Posts: 2

Re: A Comparison for Aromaticity of C6H6 and B3N3H6

I_was_a_baby wrote:

Nice analysis! It's impressive!

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