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I_was_a_baby

Member

Registered: 2017-09-11

Posts: 29

A Comparison for Aromaticity of C6H6 and B3N3H6

first publish in English: http://bbs.keinsci.com/forum.php?mod=vi … d&tid=6807

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

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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.

I_was_a_baby

Member

Registered: 2017-09-11

Posts: 29

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.

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.

lonemen

Member

Registered: 2017-09-27

Posts: 2

Re: A Comparison for Aromaticity of C6H6 and B3N3H6

first publish in English: http://bbs.keinsci.com/forum.php?mod=vi … d&tid=6807

Nice analysis! It's impressive!