Zwitterion formation in titan ice analogs: reaction between HC3N and NH3.
A zwitterion is formed in the laboratory at low temperatures in the solid phase from the thermal reaction of HC(3)N and NH(3). 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 × 10(5) exp(-2.3 ± 0.1 (kJ mol(-1))/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-C bond around 1.5 Å.
UMR CNRS 7345, Physique des Interactions Ioniques et Moléculaires, Equipe de Spectrométries et Dynamique Moléculaires, Aix Marseille Université, Case 252, Centre de St-Jérôme, 13397 Marseille cedex 20, France. isabelle.couturier@univ-amu.fr
Isabelle
I
Couturier-Tamburelli
Bintou
B
Sessouma
Thierry
T
Chiavassa
Nathalie
N
Piétri
D000114:Acetylene / Q000031:analogs & derivatives* / Q000737:chemistry; D000641:Ammonia / Q000737:chemistry*; D009570:Nitriles / Q000737:chemistry*; D011789:Quantum Theory; D018539:Saturn; D013696:Temperature
D009570:Nitriles; C513097:cyanoacetylene; D000641:Ammonia; D000114:Acetylene