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Modelling of Photoactive Pigments. Investigations of Polymorphism Using the Dreiding Force Field

 

作者: Erwin Buncel,   AndrewJ. McKerrow,   PeterM. Kazmaier,  

 

期刊: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals  （Taylor Available online 1992）
卷期: Volume 211, issue 1  

页码: 415-422

 

ISSN:1058-725X

 

年代: 1992

 

DOI:10.1080/10587259208025842

 

出版商: Taylor & Francis Group

 

关键词: molecular modeling;polymorphism;organic photoconductors;perylene pigments

 

数据来源: Taylor

 

摘要:

The role of polymorphism in controlling the properties of organic photoconductors is central to the design of such materials. Insights into this problem may be gleaned through molecular modelling. This paper describes studies aimed at modelling crystal structures for a series of perylene photoactive pigments with the DREIDING force field. Extensions of this method to understanding polymorphism of these photogenerators are also discussed.

 

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