Conformational States of the Spiropyran Molecule

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...

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Main Authors: Olha Kovalenko, Petro Kondratenko, Yuriy Lopatkin
Format: Article
Language:English
Published: Hindawi Limited 2015-01-01
Series:International Journal of Photoenergy
Online Access:http://dx.doi.org/10.1155/2015/161248
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spelling doaj-652e9c2d97ef4665b7e4f42a37f9dca62020-11-25T00:30:58ZengHindawi LimitedInternational Journal of Photoenergy1110-662X1687-529X2015-01-01201510.1155/2015/161248161248Conformational States of the Spiropyran MoleculeOlha Kovalenko0Petro Kondratenko1Yuriy Lopatkin2Department of General and Theoretical Physics, Sumy State University, 2 Rimsky-Korsakov Street, Sumy 40007, UkraineDepartment of Theoretical Physics, Aerospace Institute, National Aviation University, 1 Kosmonavt Komarov Prospekt, Kiev 03680, UkraineDepartment of General and Theoretical Physics, Sumy State University, 2 Rimsky-Korsakov Street, Sumy 40007, UkraineThe 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.http://dx.doi.org/10.1155/2015/161248
collection DOAJ
language English
format Article
sources DOAJ
author Olha Kovalenko
Petro Kondratenko
Yuriy Lopatkin
spellingShingle Olha Kovalenko
Petro Kondratenko
Yuriy Lopatkin
Conformational States of the Spiropyran Molecule
International Journal of Photoenergy
author_facet Olha Kovalenko
Petro Kondratenko
Yuriy Lopatkin
author_sort Olha Kovalenko
title Conformational States of the Spiropyran Molecule
title_short Conformational States of the Spiropyran Molecule
title_full Conformational States of the Spiropyran Molecule
title_fullStr Conformational States of the Spiropyran Molecule
title_full_unstemmed Conformational States of the Spiropyran Molecule
title_sort conformational states of the spiropyran molecule
publisher Hindawi Limited
series International Journal of Photoenergy
issn 1110-662X
1687-529X
publishDate 2015-01-01
description 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.
url http://dx.doi.org/10.1155/2015/161248
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AT petrokondratenko conformationalstatesofthespiropyranmolecule
AT yuriylopatkin conformationalstatesofthespiropyranmolecule
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