VBDFT(s) - A semi-empirical valence bond method: Application to linear polyenes containing oxygen and nitrogen heteroatoms

Wei Wu; Yan Luo; Lingchun Song; Sason Shaik

doi:10.1039/b107505e

VBDFT(s) - A semi-empirical valence bond method: Application to linear polyenes containing oxygen and nitrogen heteroatoms

Wei Wu^*
, Yan Luo
, Lingchun Song
, Sason Shaik

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

Abstract

A semi-empirical valence bond (VB) method, VBDFT(s), is applied to the series of linear polyenes with heteroatoms C_M-1H_MO, C_M-2H_M-2O₂, C_M-1H_M+1N, and C_M-2H_MN₂ (M = 4-26). The computational results show that the VBDFT(s) method, which was first applied to linear polyenes, is also suitable for treatment of linear polyenes with polar bonds. Properties such as the wavefunction, extent of delocalization, the resonance energy, and the energy additivity are discussed.

Original language	English
Pages (from-to)	5459-5465
Number of pages	7
Journal	Physical Chemistry Chemical Physics
Volume	3
Issue number	24
DOIs	https://doi.org/10.1039/b107505e
State	Published - 2001
Externally published	Yes

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title = "VBDFT(s) - A semi-empirical valence bond method: Application to linear polyenes containing oxygen and nitrogen heteroatoms",

abstract = "A semi-empirical valence bond (VB) method, VBDFT(s), is applied to the series of linear polyenes with heteroatoms CM-1HMO, CM-2HM-2O2, CM-1HM+1N, and CM-2HMN2 (M = 4-26). The computational results show that the VBDFT(s) method, which was first applied to linear polyenes, is also suitable for treatment of linear polyenes with polar bonds. Properties such as the wavefunction, extent of delocalization, the resonance energy, and the energy additivity are discussed.",

author = "Wei Wu and Yan Luo and Lingchun Song and Sason Shaik",

year = "2001",

doi = "10.1039/b107505e",

language = "אנגלית",

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journal = "Physical Chemistry Chemical Physics",

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publisher = "Royal Society of Chemistry",

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T1 - VBDFT(s) - A semi-empirical valence bond method

T2 - Application to linear polyenes containing oxygen and nitrogen heteroatoms

AU - Wu, Wei

AU - Luo, Yan

AU - Song, Lingchun

AU - Shaik, Sason

PY - 2001

Y1 - 2001

N2 - A semi-empirical valence bond (VB) method, VBDFT(s), is applied to the series of linear polyenes with heteroatoms CM-1HMO, CM-2HM-2O2, CM-1HM+1N, and CM-2HMN2 (M = 4-26). The computational results show that the VBDFT(s) method, which was first applied to linear polyenes, is also suitable for treatment of linear polyenes with polar bonds. Properties such as the wavefunction, extent of delocalization, the resonance energy, and the energy additivity are discussed.

AB - A semi-empirical valence bond (VB) method, VBDFT(s), is applied to the series of linear polyenes with heteroatoms CM-1HMO, CM-2HM-2O2, CM-1HM+1N, and CM-2HMN2 (M = 4-26). The computational results show that the VBDFT(s) method, which was first applied to linear polyenes, is also suitable for treatment of linear polyenes with polar bonds. Properties such as the wavefunction, extent of delocalization, the resonance energy, and the energy additivity are discussed.

UR - https://www.scopus.com/pages/publications/0035690699

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JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

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VBDFT(s) - A semi-empirical valence bond method: Application to linear polyenes containing oxygen and nitrogen heteroatoms

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