<![CDATA[Multiwfn forum / A Comparison for Aromaticity of C6H6 and B3N3H6]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=6 Wed, 27 Sep 2017 07:22:27 +0000 FluxBB <![CDATA[Re: A Comparison for Aromaticity of C6H6 and B3N3H6]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=16#p16 I_was_a_baby wrote:

Nice analysis! It's impressive!

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Wed, 27 Sep 2017 07:22:27 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=16#p16
<![CDATA[Re: A Comparison for Aromaticity of C6H6 and B3N3H6]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=15#p15 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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Sat, 23 Sep 2017 07:27:13 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=15#p15
<![CDATA[Re: A Comparison for Aromaticity of C6H6 and B3N3H6]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=14#p14 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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Fri, 22 Sep 2017 07:37:45 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=14#p14
<![CDATA[A Comparison for Aromaticity of C6H6 and B3N3H6]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=13#p13 first publish in English: http://bbs.keinsci.com/forum.php?mod=vi … d&tid=6807

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Thu, 21 Sep 2017 13:56:51 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=13#p13