Dimerization of HCN in the gas phase: A theoretical mechanistic study

被引：32

作者：

Yim, Min Kyoung ^{[1
]}

Choe, Joong Chul ^{[1
]}

机构：

[1] Dongguk Univ Seoul, Dept Chem, Seoul 100715, South Korea

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 538卷

基金：

新加坡国家研究基金会;

关键词：

POTENTIAL-ENERGY SURFACES; HYDROGEN-CYANIDE DIMER; DISSOCIATIVE RECOMBINATION; AB-INITIO; CHEMICAL EVOLUTION; CENTER-DOT+; ADENINE; MOLECULES;

D O I：

10.1016/j.cplett.2012.04.042

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Potential energy surfaces for the formation of covalently bound HCN dimers from two molecules of HCN or HNC were determined from CBS-QB3/APNO calculations. Several novel pathways, with and without the aid of protons, were found for the formation of iminoacetonitrile (HN=CHCN), an intermediate in adenine synthesis from HCN by oligomerization. Covalent C-C or C-N bonds between the two monomers were formed after rearrangement of bimolecular complex intermediates. Energetic and kinetic analyses suggest that the proton-catalyzed dimerizations substantially lower reaction barriers but cannot occur efficiently under interstellar conditions. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：24 / 28

页数：5

共 39 条

[1] Alfredsson M, 1996, INT J QUANTUM CHEM, V60, P767, DOI 10.1002/(SICI)1097-461X(1996)60:3<767::AID-QUA5>3.0.CO
[2] 2-V
[3] [Anonymous], UNIMOLECULAR REACTIO
[4] [Anonymous], LIFE SCI SPACE RES, DOI DOI 10.1016/B978-0-08-024436-5.50008-1
[5] Aurelio L, 2009, AMINO ACIDS, PEPTIDES AND PROTEINS IN ORGANIC CHEMISTRY, VOL 1: ORIGINS AND SYNTHESIS OF AMINO ACIDS, P245
[6] Chakrabarti S, 2000, ASTRON ASTROPHYS, V354, pL6
[7] POTENTIAL-ENERGY SURFACES FOR THE HCN DIMER AND TRIMER HYDROGEN-BONDED COMPLEXES
DEALMEIDA, WB
HINCHLIFFE, A
[J]. JOURNAL OF MOLECULAR STRUCTURE, 1989, 198 : 17 - 30
[8] Binding energy of Al(C6H6)(+) from analysis of radiative association kinetics
Dunbar, RC
Klippenstein, SJ
Hrusak, J
Stockigt, D
Schwarz, H
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, 118 (22) : 5277 - 5283
[9] HCN DIMERS - PHOTOELECTRON-SPECTRUM OF IMINOACETONITRILE
EVANS, RA
LACOMBE, SM
SIMON, MJ
PFISTERGUILLOUZO, G
WENTRUP, C
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (12) : 4801 - 4804
[10] HCN DIMERS - IMINOACETONITRILE AND N-CYANOMETHANIMINE
EVANS, RA
LORENCAK, P
HA, TK
WENTRUP, C
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (19) : 7261 - 7276

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