Conformational States of the Spiropyran Molecule

被引：11
|
作者：
Kovalenko, Olha [1 ]
Kondratenko, Petro [2 ]
Lopatkin, Yuriy [1 ]
机构：
[1] Sumy State Univ, Dept Gen & Theoret Phys, UA-40007 Sumy, Ukraine
[2] Natl Aviat Univ, Aerosp Inst, Dept Theoret Phys, UA-03680 Kiev, Ukraine
来源：
INTERNATIONAL JOURNAL OF PHOTOENERGY | 2015年 / 2015卷
关键词：
MEROCYANINE; PHOTOCHROMISM; ABSORPTION; MECHANISM;
D O I：
10.1155/2015/161248
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The form of the potential surface of the ground state was investigated on the basis of indoline spiropyran. As a result of this work the rotamers of an open-ring form of the spiropyran molecule were discovered, and the existence of the most probable rotamers was justified. The 3D potential surface of the ground state of the spiropyran molecule was built. The route of the isomerization of the molecule was discovered and values of barriers for this reaction were found. The part of the isomerization route that is responsible for changing the hybridization of spiroatom from sp(3) to sp(2) was found.
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页数：7
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