PHOTOCHROMIC SPIRONAPHTHOXAZINES - A THEORETICAL-STUDY

被引：31

作者：

MALATESTA, V ^{[1
]}

RANGHINO, G ^{[1
]}

ROMANO, U ^{[1
]}

ALLEGRINI, P ^{[1
]}

机构：

[1] ENICHEM SYNTH,I-20097 S DONATO,ITALY

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1992年 / 42卷 / 04期

关键词：

D O I：

10.1002/qua.560420424

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：

Photochromic spironaphthoxazines and their open merocyanine forms were studied via semiempirical Hartree-Fock SCF quantum chemical calculations. The most stable of the merocyanine isomers were found to have a cis-trans-cis conformation and the zwitterionic form is, generally, more stable than is the quinoidal tautomer. The calculated activation energy for the thermal bleaching reaction is in good agreement with the experimental one.

引用

页码：879 / 887

页数：9

共 19 条

[1]

ALBERT JL, 1987, J CHEM PHYS, V82, P521

[2]

ALLEGRINI P, 1989, THESIS U MILAN

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