从氨基腈、OH 和 H2O 星际合成甘氨酸、丙氨酸和丝氨酸的机制

IF 1.7 4区化学

Bulletin of the Korean Chemical Society Pub Date : 2024-05-04 DOI:10.1002/bkcs.12844

Joong Chul Choe

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引用次数: 0

摘要

通过 CBS-QB3 计算，确定了在气相中形成甘氨酸的新势能面，该势能面由氨基乙腈（NH2CH2CN）与 OH 结合开始，随后发生水解。在无 H2O 催化或有 H2O 催化的情况下，总活化能分别为 90 kJ mol-1 或 0。由 2-氨基丙腈（CH3CH(NH2)CN）或 2-氨基-3-羟基丙腈（HOCH2CH(NH2)CN）代替氨基乙腈生成丙氨酸或丝氨酸的总活化能分别为 89 kJ mol-1 或 49 kJ mol-1。如果在每个反应中再加入一个 H2O 作为催化剂，则可获得无障碍反应途径。这些结果表明，考虑到动力学方面的因素，所研究的反应有可能沿着所提出的途径在星际冰中发生。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Mechanisms of interstellar synthesis of glycine, alanine, and serine from aminonitriles, OH, and H2O

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Mechanisms of interstellar synthesis of glycine, alanine, and serine from aminonitriles, OH, and H2O

A new potential energy surface for forming glycine in the gas phase, starting from association of aminoacetonitrile (NH₂CH₂CN) with OH followed by subsequent hydrolysis, was determined using CBS-QB3 calculation. The overall activation energy was 90 kJ mol⁻¹ or 0 without or with catalytic H₂O, respectively. Alanine or serine was formed from 2-aminopropionitrile (CH₃CH(NH₂)CN) or 2-amino-3-hydrxypropionitrile (HOCH₂CH(NH₂)CN) instead of aminoacetonitrile with the overall activation energies of 89 or 49 kJ mol⁻¹, respectively. When an additional H₂O was involved in each reaction as a catalyst, barrierless reaction pathways were obtained. These results suggest that it is possible for investigated reactions to occur in interstellar ices along the proposed pathways, taking kinetic aspects into account.

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来源期刊

Bulletin of the Korean Chemical Society Chemistry-General Chemistry

自引率

23.50%

发文量

182

期刊介绍： The Bulletin of the Korean Chemical Society is an official research journal of the Korean Chemical Society. It was founded in 1980 and reaches out to the chemical community worldwide. It is strictly peer-reviewed and welcomes Accounts, Communications, Articles, and Notes written in English. The scope of the journal covers all major areas of chemistry: analytical chemistry, electrochemistry, industrial chemistry, inorganic chemistry, life-science chemistry, macromolecular chemistry, organic synthesis, non-synthetic organic chemistry, physical chemistry, and materials chemistry.