Issue 24, 2001
From the journal:

Physical Chemistry Chemical Physics

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

Wei Wu,*a   Yan Luo,a   Lingchun Songa  and  Sason Shaik*b  

* Corresponding authors

a Department of Chemistry, The State Key Laboratory for Physical Chemistry of Solid Surfaces, and Institute of Physical Chemistry, Xiamen University, Xiamen, Fujian 361005, China
E-mail: weiwu@xmu.edu.cn

b Department of Organic Chemistry and the Lise Meitner–Minerva Center for Computational Quantum Chemistry, The Hebrew University, Jerusalem 91904, Israel
E-mail: sason@yfaat.ch.huji.ac.il

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.

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Article information

DOI
https://doi.org/10.1039/B107505E
Article type
Paper
Submitted
20 Aug 2001
Accepted
08 Oct 2001
First published
21 Dec 2001

Phys. Chem. Chem. Phys., 2001,3, 5459-5465

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

W. Wu, Y. Luo, L. Song and S. Shaik, Phys. Chem. Chem. Phys., 2001, 3, 5459 DOI: 10.1039/B107505E

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