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#1 2017-10-09 09:37:26

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

The Wavefunction Analysis of B2H6

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#2 2017-10-09 14:09:31

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

Re: The Wavefunction Analysis of B2H6

The caption of Table 2 is not completely correct. Multi-center bond was not firstly proposed by Mayer, and thus it should not be labelled as Mayer bond order. Also note that the magnitude of Mayer bond order is quite different to multi-center bond order, and thus "the bond order of multicenter bond, B-H-B bond, is low, which may indicate the instability of molecule." is questionable.

The character of bond path is worth to be discussed for present system. You will find the path is concave, showing that the four-membered ring is electron-deficient.

You may also discuss density, energy density, potential density and so on at BCP of the two different kinds of B-H bonds to further discriminate their features.

By the way, the Pipek-mezey localization analysis in Multiwfn is very useful for studying this system, it makes 3c-2e bonding orbital visiable.

The several graphs were nicely plotted and beautiful, demonstrating the powerfulness of Multiwfn ;D

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#3 2017-10-10 11:07:12

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

Re: The Wavefunction Analysis of B2H6

sobereva wrote:

The caption of Table 2 is not completely correct. Multi-center bond was not firstly proposed by Mayer, and thus it should not be labelled as Mayer bond order. Also note that the magnitude of Mayer bond order is quite different to multi-center bond order, and thus "the bond order of multicenter bond, B-H-B bond, is low, which may indicate the instability of molecule." is questionable.

The character of bond path is worth to be discussed for present system. You will find the path is concave, showing that the four-membered ring is electron-deficient.

You may also discuss density, energy density, potential density and so on at BCP of the two different kinds of B-H bonds to further discriminate their features.

By the way, the Pipek-mezey localization analysis in Multiwfn is very useful for studying this system, it makes 3c-2e bonding orbital visiable.

The several graphs were nicely plotted and beautiful, demonstrating the powerfulness of Multiwfn ;D

1, the caption of Table 2 has been modified.
2, the character of bond path, density, energy density, potential density, etc. and the Pipek-mezey localization analysis have been added.
3, according to the opinion by "beefly", several atomic charges have been compared.

After modification, the new version of article have been uploaded.
The_Wavefunction_Analysis_of_B2H6_modified.pdf

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#4 2018-02-05 18:39:35

icurvelo
Member
Registered: 2018-02-05
Posts: 1

Re: The Wavefunction Analysis of B2H6

Nice work! Were all pictures generated using Multiwfn?

Last edited by icurvelo (2018-02-05 18:40:35)

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#5 2018-02-06 04:39:44

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

Re: The Wavefunction Analysis of B2H6

icurvelo wrote:

Nice work! Were all pictures generated using Multiwfn?

Yes, all of them were done by Multiwfn, based on wavefunction information outputted by Gaussian.

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