화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.106, No.26, 6346-6351, 2002
Reaction of C3H2+ with atomic chlorine: A theoretical study
A theoretical study of the reaction of atomic chlorine with the different isomers Of C3H2+ (CCCH2+, c-C3H2+, and HCCCH+) has been carried out employing different levels of calculations, namely, B3LYP, G2, and CCSD(T). These theoretical results allow the development of thermodynamic arguments about the reaction pathways of the process Cl + C3H2+. One of the most important conclusions from our work is that the predicted predominant channel for the reaction with both HCCCH+ and c-C3H2+ is linear CCCH+ + HCl. This channel is clearly exothermic and barrier-free for HCCCH+, whereas for c-C3H2+, it is predicted to be only slightly exothermic by the G2 method and is slightly endothermic at the CCSD(T) level. In the case of the reaction of Cl with the CCCH2+ isomer, production of CCCCl+ + H-2 (which prevails over HCCCCl+ + H) could be competitive with the CCCH+ + HCl channel. Therefore, it seems that the role of the reaction of Cl with C3H2+ as a possible source of chlorine-carbon compounds in space seems severely limited and eventually reduced only to the CCCH2+ isomer.