期刊
CHEMICAL PHYSICS LETTERS
卷 538, 期 -, 页码 24-28出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2012.04.042
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资金
- National Research Foundation of Korea
- Korean Government [2010-0008287]
- KISTI [KSC-2011-C1-13]
- National Research Foundation of Korea [2010-0008287] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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.
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