A theoretical investigation of the reaction between the amidogen, NH, and the ethyl, C2H5, radicals: a possible gas-phase formation route of interstellar and planetary ethanimine

被引：22

作者：

Balucani, Nadia ^{[1
,2
,3
]}

Skouteris, Dimitrios ^{[4
,7
]}

Ceccarelli, Cecilia ^{[2
]}

Codella, Claudio ^{[3
]}

Falcinelli, Stefano ^{[5
]}

Rosi, Marzio ^{[5
,6
]}

机构：

[1] Univ Perugia, Dipartimento Chim Biol & Biotecnol, I-06123 Perugia, Italy

[2] Univ Grenoble Alpes, IPAG, F-38000 Grenoble, France

[3] INAF, Osservatorio Astrofis Arcetri, I-50125 Florence, Italy

[4] Scuola Normale Super Pisa, I-56126 Pisa, Italy

[5] Univ Perugia, Dipartimento Ingn Civile & Ambientale, I-06125 Perugia, Italy

[6] CNR, ISTM, I-06123 Perugia, Italy

[7] Master Up, Perugia, Italy

来源：

MOLECULAR ASTROPHYSICS | 2018年 / 13卷

基金：

欧洲研究理事会;

关键词：

D O I：

10.1016/j.molap.2018.10.001

中图分类号：

P1 [天文学];

学科分类号：

0704 ;

摘要：

The reaction between the amidogen, NH, radical and the ethyl, C2H5, radical has been investigated by performing electronic structure calculations of the underlying doublet potential energy surface. Rate coefficients and product branching ratios have also been estimated by combining capture and RRKM calculations. According to our results, the reaction is very fast, close to the gas-kinetics limit. However, the main product channel, with a yield of ca. 86-88% in the range of temperatures investigated, is the one leading to methanimine and the methyl radical. The channels leading to the two E-, Z- stereoisomers of ethanimine account only for ca. 5-7% each. The resulting ratio [E-CH3CHNH]/[Z-CH3CHNH] is ca. 1.2, that is a value rather lower than that determined in the Green Bank Telescope PRIMOS radio astronomy survey spectra of Sagittarius B2 North (ca. 3). Considering that ice chemistry would produce essentially only the most stable isomer, a possible conclusion is that the observed [E-CH3CHNH]/[Z-CH3CHNH] ratio is compatible with a combination of gas-phase and grain chemistry. More observational and laboratory data are needed to definitely address this issue.

引用

页码：30 / 37

页数：8

共 40 条

[1] Combined Crossed Molecular Beam and Theoretical Studies of the N(2D) + CH4 Reaction and Implications for Atmospheric Models of Titan [J].