Zwitterion Formation in Titan Ice Analogs: Reaction Between HC3N and NH3

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• 作者：Isabelle Couturier-Tamburelli ; Bintou Sessouma ; Thierry Chiavassa ; Nathalie Pi茅tri
• 刊名：The Journal of Physical Chemistry A
• 出版年：2012
• 出版时间：November 8, 2012
• 年：2012
• 卷：116
• 期：44
• 页码：10721-10727
• 全文大小：317K
• 年卷期：v.116,no.44(November 8, 2012)
• ISSN：1520-5215

文摘

A zwitterion is formed in the laboratory at low temperatures in the solid phase from the thermal reaction of HC₃N and NH₃. We report for the first time its infrared spectrum. We study its reaction using Fourier transform infrared spectroscopy. Its reaction rate is estimated to be k(T) = 2.9 脳 10⁵ exp(鈭?.3 卤 0.1 (kJ mol^鈥?)/RT). Calculations using density functional theory (B3LYP/6-31g**) are used to characterize all the species (complexes, zwitterions, and transition states) and are in good agreement with the infrared spectra. The structure of the zwitterion is determined planar and it is characterized by a N鈥揅 bond around 1.5 脜.