Photolysis of water/dicyanoacetylene complexes:: an infrared matrix isolation and theoretical study

被引：7
|
作者：
Guennoun, Z [1 ]
Piétri, N [1 ]
Couturier-Tamburelli, I [1 ]
Aycard, JP [1 ]
机构：
[1] Univ Aix Marseille 1, UMR CNRS 6633, Equipe Spectrometries & Dynam Mol, Ctr St Jerome, F-13397 Marseille 20, France
来源：
CHEMICAL PHYSICS | 2004年 / 300卷 / 1-3期
关键词：
infrared spectroscopy; cryogenic matrix; dicyanocetylene; water; complex; photoisomerization; photoreactivity; ab inito calculations;
D O I：
10.1016/j.chemphys.2003.12.021
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 structure and energy of the 1:1 complexes formed between dicyanoacetylene and water (D2O) in argon matrix are investigated using FTIR spectroscopy and ab initio calculations at the B3LYP/6-31g** level of theory. Two types of 1:1 complexes are observed. The first one corresponds to the NH structure characterized by a hydrogen bond between H2O and one of the nitrogen of dicyanoacetylene. The second corresponds to the CO form which involves a van der Waals interaction between the Cbeta of dicyanoacetylene and the oxygen of water. These complexes were irradiated with an Hg-Xe lamp at 10 K. Two products were observed by FTIR spectroscopy. The first one corresponds to the Isonitrile:H2O complexes formation. The second one, resulting from the reaction of water on the photolyzed dicyanoacetylene, corresponds to the cyanoketene:HCN complex formation. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码：23 / 31
页数：9
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