No activation barrier synthetic route of glycine from simple molecules (NH3, CH2, and CO2) via carboxylation of ammonium ylide:: a theoretical study by the scaled hypersphere search method
No activation barrier synthetic route of glycine from simple molecules (NH3, CH2, and CO2) via carboxylation of ammonium ylide:: a theoretical study by the scaled hypersphere search method
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DOI：
10.1016/j.cplett.2004.09.062
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发表时间：
2004-11-01
影响因子：
2.8
通讯作者：
Ohno, K
中科院分区：
文献类型：
--
作者：
Maeda, S;Ohno, K
利用从头算势能面的标度超曲面搜索方法，发现了一条无活化能垒的甘氨酸合成新路线：NH_3 + CH_2 + CO_2-> H_2NCH_2COOH。该路线由两个步骤组成，没有活化障碍，氨与单线态亚甲基的加成反应产生铵叶立德（NH 3+（1）：CH 2-> HCNH 3），然后用二氧化碳羧化叶立德（H2 CNH 3 + CO 2-> H2 NCH 2COOH）。发现了叶立德分解为亚甲基亚胺和氢（HCNH_3-> H_2CNH + H-2）通过新的过渡态发生的一个侧链反应以及一个异构化生成甲胺（H_2CNH_3-> CH_3NH_2）的途径。(C)2004 Elsevier B. V.保留所有权利。
A new synthetic route of glycine with no activation barriers, NH3 + CH2 + CO2 --> H2NCH2COOH, has been discovered by the scaled hypersurface search method for ab initio potential energy surfaces. The route is composed of two steps with no activation barriers, an addition reaction of ammonia with singlet methylene yielding ammonium ylide (NH3 + (1):CH2 --> HCNH3) followed by carboxylation of the ylide with carbon dioxide (H2CNH3 + CO2 --> H2NCH2COOH). A sideway reaction of the ylide decomposing into methyleneimine and hydrogen (HCNH3 --> H2CNH + H-2) via new transition state was found in addition to an isomerization route to methylamine (H2CNH3 --> CH3NH2). (C) 2004 Elsevier B.V. All rights reserved.