{"title":"从氨基腈、OH 和 H2O 星际合成甘氨酸、丙氨酸和丝氨酸的机制","authors":"Joong Chul Choe","doi":"10.1002/bkcs.12844","DOIUrl":null,"url":null,"abstract":"<p>A new potential energy surface for forming glycine in the gas phase, starting from association of aminoacetonitrile (NH<sub>2</sub>CH<sub>2</sub>CN) with OH followed by subsequent hydrolysis, was determined using CBS-QB3 calculation. The overall activation energy was 90 kJ mol<sup>−1</sup> or 0 without or with catalytic H<sub>2</sub>O, respectively. Alanine or serine was formed from 2-aminopropionitrile (CH<sub>3</sub>CH(NH<sub>2</sub>)CN) or 2-amino-3-hydrxypropionitrile (HOCH<sub>2</sub>CH(NH<sub>2</sub>)CN) instead of aminoacetonitrile with the overall activation energies of 89 or 49 kJ mol<sup>−1</sup>, respectively. When an additional H<sub>2</sub>O 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.</p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.7000,"publicationDate":"2024-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/bkcs.12844","citationCount":"0","resultStr":"{\"title\":\"Mechanisms of interstellar synthesis of glycine, alanine, and serine from aminonitriles, OH, and H2O\",\"authors\":\"Joong Chul Choe\",\"doi\":\"10.1002/bkcs.12844\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>A new potential energy surface for forming glycine in the gas phase, starting from association of aminoacetonitrile (NH<sub>2</sub>CH<sub>2</sub>CN) with OH followed by subsequent hydrolysis, was determined using CBS-QB3 calculation. The overall activation energy was 90 kJ mol<sup>−1</sup> or 0 without or with catalytic H<sub>2</sub>O, respectively. Alanine or serine was formed from 2-aminopropionitrile (CH<sub>3</sub>CH(NH<sub>2</sub>)CN) or 2-amino-3-hydrxypropionitrile (HOCH<sub>2</sub>CH(NH<sub>2</sub>)CN) instead of aminoacetonitrile with the overall activation energies of 89 or 49 kJ mol<sup>−1</sup>, respectively. When an additional H<sub>2</sub>O 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.</p>\",\"PeriodicalId\":54252,\"journal\":{\"name\":\"Bulletin of the Korean Chemical Society\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.7000,\"publicationDate\":\"2024-05-04\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://onlinelibrary.wiley.com/doi/epdf/10.1002/bkcs.12844\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Bulletin of the Korean Chemical Society\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/bkcs.12844\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Bulletin of the Korean Chemical Society","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/bkcs.12844","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
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.
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.
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