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Titolo:
Theoretical quantum chemical study of spironaphthoxazines and their merocyanines - Thermal ring-opening reaction and geometric isomerization
Autore:
Horii, T; Abe, Y; Nakao, R;
Indirizzi:
Univ Osaka Prefecture, Adv Sci & Technol Res Inst, Sakai, Osaka 5998570, Japan Univ Osaka Prefecture Sakai Osaka Japan 5998570 kai, Osaka 5998570, Japan
Titolo Testata:
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
fascicolo: 2-3, volume: 144, anno: 2001,
pagine: 119 - 129
SICI:
1010-6030(20011107)144:2-3<119:TQCSOS>2.0.ZU;2-O
Fonte:
ISI
Lingua:
ENG
Soggetto:
TIME-RESOLVED SPECTROSCOPY; ABSORPTION-SPECTROSCOPY; PHOTOCHROMISM; PHOTOPROCESSES; SUBSTITUENTS;
Keywords:
spironaphthoxazine; photochromic; ab initio;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
16
Recensione:
Indirizzi per estratti:
Indirizzo: Horii, T Univ Osaka Prefecture, Adv Sci & Technol Res Inst, Sakai, Osaka 5998570, Japan Univ Osaka Prefecture Sakai Osaka Japan 5998570 a 5998570, Japan
Citazione:
T. Horii et al., "Theoretical quantum chemical study of spironaphthoxazines and their merocyanines - Thermal ring-opening reaction and geometric isomerization", J PHOTOCH A, 144(2-3), 2001, pp. 119-129

Abstract

We calculate potential energy curves of isomerization in the ground state of spironaphthoxazines (SNO) and their merocyanines (EZ, ZZ, EE and ZE) by ab initio methods. We find that in the curves cleavage of the spiro-bond gives firstly cisoid-ZZ, followed by the two paths to the ZZ isomer by rotation of the central C-N single bond or to the ZE isomer by inversion at the nitrogen atom. There is an interconversion path between the resulting ZZ andZE, through cisoid-ZE. In addition, ZZ and ZE have paths to EZ and EE, respectively, by rotation of the C=C bond. We also discuss the photochromic process in terms of the behavior of the specific merocyanines involved in theprocess. (C) 2001 Elsevier Science B.V. All rights reserved.

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Documento generato il 28/03/20 alle ore 14:21:52