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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab Initio Molecular Orbital Investigation of a Precursor in Ethylene Biosynthesis: Proton Transfer in a Cluster of 1-Aminocyclopropane-1-carboxylic Acid and Water
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Ab Initio Molecular Orbital Investigation of a Precursor in Ethylene Biosynthesis: Proton Transfer in a Cluster of 1-Aminocyclopropane-1-carboxylic Acid and Water

机译：乙烯生物合成前体的从头算分子轨道研究：1-氨基环丙烷-1-羧酸和水簇中的质子转移

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摘要

The proton-transfer mechanism in hydrated 1-aminocyclopropane-1-carboxylic acid (ACC),which is a crucial precursor in the ethylene biosynthetic pathway in plants,was investigated by using an ab initio molecular orbital method to determine the importance of discrete water molecules in ethylene biosynthesis.Short-range local ACC-H_2O interactions are treated with the ACO(H2O)6 cluster according to the analyses on the structures and stabilities of ACC(centre dot)(H2O)_n(n=1-8)clusters.Long-range solvent effects were taken into account by using the continuum model (Onsager model and polarizable continuum model (PCM))of water.The combined approach of both discrete and continuum models showed that the zwitterionic form of the ACC(centre dot)(H_2O_)6 cluster is 42.3 kJ mol~(-1)(DELTAG)more stable than the neutral form at the level of B3LYP/6-31+G(d,p)with the PCM.The estimated energy barrier heights (DELTAG)for the neutral-to-zwitterion transition were 14.5 and 16.9 kJ mol~(-1)for the direct and water-assisted proton-transfer mechanisms.These results indicate the efficiency of both ionization mechanisms in water and suggest that water molecules interacting directly with ACC may have significant roles in the reaction that forms ethylene from ACC in aqueous solution.
机译：通过使用从头算分子轨道方法确定离散水分子的重要性，研究了水合的1-氨基环丙烷-1-羧酸（ACC）的质子转移机理，该化合物是植物乙烯生物合成途径中的重要前体。通过分析ACC（中心点）（H2O）_n（n = 1-8）团簇的结构和稳定性，利用ACO（H2O）6团簇处理短程局部ACC-H_2O相互作用。通过使用水的连续模型（Onsager模型和可极化连续模型（PCM））考虑了远程溶剂效应。离散模型和连续模型的组合方法表明，两性离子形式的ACC（中心点）（在PCM的B3LYP / 6-31 + G（d，p）水平上，H_2O_）6团簇比中性形式稳定42.3 kJ mol〜（-1）（DELTAG）。估计的能垒高度（DELTAG）中性至两性离子跃迁的直接值分别为14.5和16.9 kJ mol〜（-1）这些结果表明了两种电离机理在水中的效率，并表明与ACC直接相互作用的水分子可能在水溶液中由ACC形成乙烯的反应中起重要作用。

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