On the Validity of the Mulliken-Type Model in Describing the Benzene-Tetracyanoethylene Complex-Reference-Cited by-同舟云学术

On the Validity of the Mulliken-Type Model in Describing the Benzene-Tetracyanoethylene Complex

Published:1985-12-01 Issue:12 Volume:40 Page:1299-1303
ISSN:1865-7109
Container-title:Zeitschrift für Naturforschung A
language:en
Short-container-title:

Author:

Ciosłowski J.¹,Turek A. M.²

Affiliation:

1. Jagiellonian University, Department of Theoretical Chemistry, Cracow, Poland

2. Jagiellonian University, Department of Physical Chemistry and Electrochemistry, Cracow, Poland

Abstract

The validity of the classical Mulliken model of electron donor-acceptor complexes is examined for the benzene-tetracyanoethylene (TCNE) complex. Some theoretical predictions based on this model are verified by means of the CNDO/S CI-l method. The observed discrepancies are analysed with the aid of configuration analysis. The Mulliken model is shown to be too crude for a quantitative description of the benzene-TCNE supermolecule. A comparison between the experimental and theoretical data is made.

Publisher

Walter de Gruyter GmbH

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy,Mathematical Physics

Link

https://www.degruyter.com/document/doi/10.1515/zna-1985-1218/pdf

Cited by 3 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Theoretical predictions of the spectroscopic properties of BODIPY dyes: Effects of the fused aromatic and heteroaromatic rings at the b, g bonds;Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy;2021-02

2. Modeling of Selforganizing Systems;Journal of Molecular Modeling;1997-01-31

3. Intermolecular potentials of EDA complexes by semi-empirical theory dispersion energy terms in the PM3 method;Tetrahedron;1990-01