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PPP Molecular Orbital Calculations of Polyenyl Cations and their Analogs using New-γ and Pseudo Atom Modeling

 

作者: Tatsuya Tachikawa,   Kimihiro Hiruta,   Sumio Tokita,   Kichisuke Nishimoto,  

 

期刊: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals  （Taylor Available online 2000）
卷期: Volume 345, issue 1  

页码: 63-68

 

ISSN:1058-725X

 

年代: 2000

 

DOI:10.1080/10587250008023896

 

出版商: Taylor & Francis Group

 

关键词: PPP MO Calculations;New-γ;Polyenyl Cation;First Absorption band;Hyperconjugation

 

数据来源: Taylor

 

摘要:

The first absorption bands of the tetramethyl polyenyl cations were calculated by the Pariser-Parr-Pople molecular orbital method. By considering the extraordinary hyperconjugation effect of methyl substituents and using the new-y, the calculated absorption wavelengths reproduce well the observed ones.

 

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