PHOTOCHROMISM OF DEHYDRODIANTHRONES . PARISER-PARR-POPLE CALCULATIONS

被引：8

作者：

LORENZ, R

WILD, U

HUBER, JR

机构：

[1] Physikalisch Chemisches Laboratorium der Eidgenössischen Technischen Hochschule, Zürich

[2] Photochemistry and Spectroscopy Laboratory, Department of Chemistry, Northeastern University, Boston, Massachusetts

来源：

PHOTOCHEMISTRY AND PHOTOBIOLOGY | 1969年 / 10卷 / 04期

关键词：

D O I：

10.1111/j.1751-1097.1969.tb05686.x

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Abstract— The spectral features and related parameters of the ground state structure of 1,3,6′,8′‐tetramethyldehydrodianthrone (TMD) which, according to the theoretical approach used in this paper, is identical with dehydrodianthrone, have been calculated with the aid of the Pariser‐Pam‐Pople semiempirical SCF LCAO MO method with CI. The calculated singlet‐singlet absorption spectra and triplet‐triplet absorption spectra are in very good agreement with previous experimental findings. The object of the present paper, however, is to theoretically establish the nature of the green photochromic species of TMD. Calculations have been made for several plausible structures for this species which have been proposed earlier. The results suggest that the valence‐isomeric form V is the most probable structure of the green photochromic form of the dehydrodianthrone and its derivatives. Copyright © 1969, Wiley Blackwell. All rights reserved

引用

页码：233 / &

共 28 条

[1] DIE ELEKTRONENZUSTANDE VON PERIMETER-PI-SYSTEMEN .2. DAS ELEKTRONENSPEKTRUM DES TRANS-15,16-DIMETHYL-DIHYDROPYRENS [J].