MNDO-PM3 MO studies on the thermal isomerization of photochromic 1',3',3'-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-indoline]

被引：33

作者：

Abe, Y ^{[1
]}

Nakao, R ^{[1
]}

Horii, T ^{[1
]}

Okada, S ^{[1
]}

Irie, M ^{[1
]}

机构：

[1] KYUSHU UNIV,INST ADV MAT STUDY,KASUGA,FUKUOKA 816,JAPAN

来源：

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY | 1996年 / 95卷 / 03期

关键词：

1',3',3'-trimethyl-6-nitrospiro [2H-1-benzopyran-2,2'-indoline; thermal isomerization; MNDO-PM3 quantum chemical calculations;

D O I：

10.1016/1010-6030(95)04250-4

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：

Semiempirical MNDO-PM3 quantum chemical calculations were carried out for the merocyanine-form isomers of 1',3',3'-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-indoline] to reveal the thermal back reaction of the photochromic spiropyran. The thermal cyclization mechanism was discussed on the basis of the potential barrier heights during the conformational changes between the merocyanine-form isomers.

引用

页码：209 / 214

页数：6

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