IR-UV double resonance spectra of pyrazine dimers: Competition between CH • • • π, π • • • π and CH • • • N interactions

被引：15

作者：

Busker, Matthias ^{[1
]}

Svartsov, Yuriy N. ^{[1
]}

Haeber, Thomas ^{[1
]}

Kleinermanns, Karl ^{[1
]}

机构：

[1] Univ Dusseldorf, Inst Phys Chem, D-40225 Dusseldorf, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 467卷 / 4-6期

关键词：

ULTRAVIOLET DOUBLE-RESONANCE; BENZENE DIMER; INFRARED-ULTRAVIOLET; SPECTROSCOPY; PYRIMIDINE; CRYSTAL; CONFORMERS; COMPLEXES; RI-MP2; ENERGY;

D O I：

10.1016/j.cplett.2008.10.091

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：

We present size- and isomer-selective IR-UV double resonance spectra of two pyrazine dimer isomers. The most stable isomer has a planar structure, stabilized by two CH center dot center dot center dot N contacts. The other isomer has a stacked, cross-displaced structure. Our assignment is supported by B3LYP-D calculations. RI-MP2 calculations tend to overestimate the stability of the stacked and T-shaped isomers. (c) 2008 Elsevier B. V. All rights reserved.

引用

页码：255 / 259

页数：5

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