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International Journal of Photoenergy
Volume 2015, Article ID 161248, 7 pages
http://dx.doi.org/10.1155/2015/161248
Research Article

Conformational States of the Spiropyran Molecule

1Department of General and Theoretical Physics, Sumy State University, 2 Rimsky-Korsakov Street, Sumy 40007, Ukraine
2Department of Theoretical Physics, Aerospace Institute, National Aviation University, 1 Kosmonavt Komarov Prospekt, Kiev 03680, Ukraine

Received 9 April 2015; Revised 18 June 2015; Accepted 21 June 2015

Academic Editor: Mark van Der Auweraer

Copyright © 2015 Olha Kovalenko et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

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 sp3 to sp2 was found.