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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Density functional theory studies on transimination of vitamin B6 analogues through geminal diamine formation
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Density functional theory studies on transimination of vitamin B6 analogues through geminal diamine formation

机译：通过双胺形成的维生素B6类似物的氨基转移的密度泛函理论研究

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摘要

A theoretical study on the transimination reaction in the gas phase of a molecular complex that consists of a Schiff base formed from a vitamin B6 model compound, methylamine, and one water molecule is reported. In this nonenzymatic environment, DFT calculations (B3LYP/6-31+G*) with full optimization of each intermediate and transistion state structure and a further study of the topology of the charge density function according to Bader's AIM theory are carried out. This work has allowed the detailed outline of the energy profile of the reaction leading to the geminal diamine formation and the description of the geometries of all the structures involved. The reaction determining step is the addition of the incoming amine onto the Schiff base and the main intermediate of the overall reaction is a geminal diamine structure. The mechanism also points out the reactive role of one water molecule by allowing the proton transfer between distant sites of the molecular complex by means of the formation of a concerted transition state.
机译：据报道，对由维生素B6模型化合物，甲胺和一个水分子形成的席夫碱组成的分子复合物在气相中的氨基转移反应进行了理论研究。在这种非酶环境下，根据Bader的AIM理论对DFT计算（B3LYP / 6-31 + G *）进行了完全优化的每个中间态和跨态结构，并进一步研究了电荷密度函数的拓扑。这项工作可以详细描述导致双明胺形成的反应的能量分布，并描述所有涉及结构的几何形状。反应确定步骤是将传入的胺加到席夫碱上，整个反应的主要中间体是双链双胺结构。该机制还指出了一种水分子的反应性作用，即通过形成协调一致的过渡态，使质子在分子复合物的远处之间转移。

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