Cyanoacetylene (HC<sub>3sub>N) and ammonia (NH<sub>3sub>) complexes: A DFT theoretical and experimental study
- 作者：Nathalie Pié ; tri<sup>asup><sup> ; sup><sup>nathalie.pietri@univ-provence.frsup> ; Bintou Sessouma<sup>bsup> ; Fabien Borget<sup>asup> ; Thierry Chiavassa<sup>asup> ; Isabelle Couturier-Tamburelli<sup>asup><sup> ; sup>
- 关键词：Isolation matrix ; Infrared spectroscopy ; Complexation ; Ab initio calculations ; DFT calculations
- 刊名：Chemical Physics
- 出版年：2012
- 期刊代码：18_03010104
- 类别：ch
- 出版时间：25 May, 2012
- 卷：400
- 期：Complete
- 页码：98-102
- 文件大小：316 K
摘要
The identification of new bands appearing on the IR spectrum of cyanoacetylene when ammonia is added in argon matrix is discussed. Compared with DFT calculations and isotopic experiments, a 1:1 complex has been characterized. This complex has a linear structure with formation of hydrogen bond between the hydrogen atom of HC<sub>3sub>N and nitrogen atom of NH<sub>3sub>. This shows that HC<sub>3sub>N acts as an electrophile with ammonia.