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Ab Initio Molecular Orbital Study on Thermal and Photochemical Reactions of 3-Furyl, 3-Pyrryl, and 3-Thienyl Fulgies

 

作者: Yasunori Yoshioka,   Mamoru Usami,   Kizashi Yamaguchi,  

 

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: 81-88

 

ISSN:1058-725X

 

年代: 2000

 

DOI:10.1080/10587250008023899

 

出版商: Taylor & Francis Group

 

关键词: furyl fulgide;pyrryl fulgide;thienyl fulgide;photochromism;photochemical reaction;ab initiomolecular orbital

 

数据来源: Taylor

 

摘要:

Geometries of 3-Furyl, 3-pyrryl, 3-thienyl fulgides, and substituted 3-furyl fulgides were fully optimized at HF/6–31G and 6–31G* levels. It was found that theC-isomers of 3-furyl and 3-thienyl fulgides are more stable than theE-isomers, while theE- andC-isomers are isoenergetic in 3-pyryl fulgide. The activation energy of thermal ring-closing reaction for 3-furyl fulgide was estimated to be 21 kcal/mol. The electron donating groups enhance the bonding character between atoms to form the single bond in theC-isomer.

 

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