VERTICAL EXCITED-STATES AND MAGNETIC CIRCULAR-DICHROISM SPECTRUM OF ALLENE

被引：18

作者：

DIAMOND, J ^{[1
]}

SEGAL, GA ^{[1
]}

机构：

[1] UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1984年 / 106卷 / 04期

关键词：

D O I：

10.1021/ja00316a022

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Large-scale ab initio calculations of the excited singlet states of allene are reported. Excellent agreement between optical absorption data and calculated vertical transition energies and oscillator strengths is noted. The experimental magnetic circular dichroism (MCD) spectrum has no dispersive signals characteristic of degenerate excited states. The authors find all degenerate states to have small magnetic moments and large B terms, and thus would have nondispersive MCD line shapes. Calculated MCD parameters provide a novel interpretation of the MCD spectrum in the 180-155-nm region.

引用

页码：952 / 959

页数：8

共 30 条

[1]

BAKER C, 1969, CHEM COMMUN, P480

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