THE CALCULATION OF SOLVATOCHROMIC SHIFTS - THE N-PI-ASTERISK TRANSITION OF ACETONE

被引：67

作者：

FOX, T ^{[1
]}

ROSCH, N ^{[1
]}

机构：

[1] TECH UNIV MUNICH, LEHRSTUHL THEORET CHEM, W-8046 GARCHING, GERMANY

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 191卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(92)85364-G

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：

The solvatochromic shift of the n-pi* transition of acetone in various solvents is studied theoretically within the INDO/S-CI approach. To incorporate the solvent effect a cavity mode is used that allows an arbitrary shape of the cavity surface. The relative shifts between different solvents caused by electrostatic contributions are satisfactorily reproduced. For the polar solvent water, explicit addition of water molecules to the carbonyl moiety is necessary to account for the observed blue-shift.

引用

页码：33 / 37

页数：5

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