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Color Prediction of Photochromic Organic Compounds: Theoretical Calculations of Ground and Excited States of Spiropyrans, Spirooxazines and Diarylnaphthopyrans

 

作者: F. Maurel,   A. Samat,   R. Guglielmetti,   J. Aubard,  

 

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: 75-80

 

ISSN:1058-725X

 

年代: 2000

 

DOI:10.1080/10587250008023898

 

出版商: Taylor & Francis Group

 

关键词: ab initio;DFT;excited state calculations;photochromic compounds

 

数据来源: Taylor

 

摘要:

ab initioand semi-empirical geometry optimization in conjunction with modified CS-INDO-CIPSI calculations was performed to predict the λmaxof absorption of merocyanines forms of spiro[indoline-naphthoxazine], spiro[indoline-naphthopyran] and diarylnaphthopyrans. The predicted λmaxare found in excellent agreement with experimental values providing the geometry used for vertical energies calculation is delocalized, i.e. obtained at the UHF/AM1 and DFT levels.

 

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