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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Series: | International Journal of Photoenergy |
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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 |
work_keys_str_mv |
AT olhakovalenko conformationalstatesofthespiropyranmolecule AT petrokondratenko conformationalstatesofthespiropyranmolecule AT yuriylopatkin conformationalstatesofthespiropyranmolecule |
_version_ |
1725324652132171776 |