Inversion of states in two conformers of 1,8-bis(dimethylamino) naphthalene - the proton sponge

被引：6
作者：
Szemik-Hojniak, A
Deperasinska, I
Allonas, X
Jacques, P
机构：
[1] Univ Wroclaw, Fac Chem, PL-50383 Wroclaw, Poland
[2] Polish Acad Sci, Inst Phys, PL-02668 Warsaw, Poland
[3] ENSCMu, UMR CNRS 7525, Dept Photochem Gen, F-68093 Mulhouse, France
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2000年 / 526卷
关键词：
proton sponge; conformers; AM1; calculations; inversion of states; intramolecular charge transfer;
D O I：
10.1016/S0022-2860(00)00461-0
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 S-1 <-> S-0 transitions of two conformers of 1,8-bis(dimethylamino) naphthalene, the "proton sponge", have been studied by semiempirical AM1 calculations. They reveal that "inversion of states" occurs in the asymmetric conformer DMAN-2, which in the gas phase may be emitted from the L-1(a) state in comparison to the L-1(b) State in symmetric DMAN-1. It was also concluded that because of the mixed character of the HOMO-1 orbital in both conformers, a certain CT contribution to the S-0 <-> S-1 transition has to be taken into account. The calculated maxima of absorption and emission have been compared to those experimentally obtained in supersonic expansion. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：219 / 225
页数：7
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