Quantifying individual (anti)bonding molecular orbitals’ contributions to chemical bonding

Quantifying contributions to any kind of bond/interaction and diatomic electron delocalization (bond order) made by individual (non)bonding molecular orbitals.

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Why nanoscale tank treads move? Structures, chemical bonding, and molecular dynamics of a doped boron cluster B10C

Nanoscale ◽

10.1039/c7nr03193a ◽

2017 ◽

Vol 9 (27) ◽

pp. 9310-9316 ◽

Cited By ~ 16

Author(s):

Ying-Jin Wang ◽

Jin-Chang Guo ◽

Hua-Jin Zhai

Keyword(s):

Molecular Dynamics ◽

Bond Strength ◽

Chemical Bonding ◽

Bond Order ◽

Rotational Barrier ◽

Electron Delocalization ◽

Boron Cluster ◽

The Absolute

Nanoscale tank treads move due to electron delocalization. The rotational barrier correlates with the variation of bond order, rather than the absolute bond strength.

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The Electronic Structure and Localized Molecular Orbitals in S4N4 by the CNDO/BW Theory

Canadian Journal of Chemistry ◽

10.1139/v75-185 ◽

1975 ◽

Vol 53 (9) ◽

pp. 1343-1347 ◽

Cited By ~ 29

Author(s):

M. S. Gopinathan ◽

M. A. Whitehead

Keyword(s):

Electronic Structure ◽

Experimental Studies ◽

Molecular Orbitals ◽

Electron Delocalization ◽

Localized Molecular Orbitals

The energies calculated for tetranitrogen tetrasulfide, S4N4, by the CNDO/BW theory favor a structure with coplanar nitrogen atoms and not a structure with coplanar sulfur atoms. Both structures have been proposed from experimental studies. Localized molecular orbitals are calculated for S4N4 and used to choose the appropriate Lewis structure for the molecule. The hybridization at the nitrogen and sulfur atoms is discussed. There is electron delocalization in the molecule, the S—N bond is a bent bond involving pure p-orbitals on the sulfur and nitrogen atoms and there is a pure p-bent bond between the sulfur atoms on the same side of the coplanar nitrogen atoms. There is no N—N bond in S4N4.

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Vibrational spectra of alkylamino substituted phthalocyanine compounds: Density functional theory calculations

Journal of Porphyrins and Phthalocyanines ◽

10.1142/s1088424618500591 ◽

2018 ◽

Vol 22 (09n10) ◽

pp. 771-776 ◽

Cited By ~ 2

Author(s):

Xin Chen ◽

Chiming Wang ◽

Yuxiang Chen ◽

Dongdong Qi ◽

Jianzhuang Jiang

Keyword(s):

Density Functional Theory ◽

Infrared Spectra ◽

Vibrational Spectra ◽

Bond Order ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Molecular Orbitals ◽

Functional Theory ◽

Localized Molecular Orbitals ◽

Theoretical Investigations

The infrared spectra of tetrakis(dibutylamino) phthalocyanine and octakis(dibutylamino) compounds were studied via theoretical investigations. The results reveal deep fusion of the peripheral alkylamino moieties with the phthalocyanine chromophore in the tetrakis(dibutylamino)- but not in the octakis(dibutylamino)-phthalocyanine compounds. The successive localized molecular orbitals (LMO) and bond order analyses give support for the infrared vibrational results.

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