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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ionization Dynamics of trans-Formanilide-H_2O Complexes: A Direct ab Initio Dynamics Study
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Ionization Dynamics of trans-Formanilide-H_2O Complexes: A Direct ab Initio Dynamics Study

机译：反式-甲酰苯胺-H_2O配合物的电离动力学：直接从头算动力学研究

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摘要

Ionization dynamics of trans-formanilide-water 1:1 complexes FA(H_2O) have been investigated by means of direct ab initio trajectory method. From the static ab initio calculations, three conformers of the FA(H_2O) complexes were obtained as stable structures: namely, these are the N-H site, the C=O carbonyl site and the bridge site, which are different in the positions of H_2O around FA. In the N-H and C=O sites, a water molecule binds to the hydrogen and oxygen atoms of the peptide (-NH-CO), respectively. In the bridge site, the hydrogen and oxygen atoms of H_2O bind to the C=O carbonyl and a hydrogen of benzene ring (o-position) of FA, respectively. The trajectories from the vertical ionization points of these three structures were calculated by means of full dimensional direct ab initio trajectory method. It was found that the H_2O molecule in the N-H site is still remained in its site after ionization, i.e., the strong complex cation where H_2O binds to the N-H site of FA~+ is directly formed. On the other hand, in the cases of the ionization from both CO and bridge sites, the water molecule was moved easily around both the benzene ring and the C=O carbonyl group. The mechanism of the ionization of FA(H_2O) was discussed on theoretical results.
机译：采用直接从头轨迹方法研究了反式-甲酰苯胺-水1：1配合物FA（H_2O）的电离动力学。从静态从头算计算，获得了FA（H_2O）配合物的三个构象稳定结构：即NH位，C = O羰基和桥位，它们在H_2O周围的位置不同F A。在N-H和C = O位置，水分子分别与肽（-NH-CO）的氢和氧原子结合。在桥位，H_2O的氢和氧原子分别键合到FA的C = O羰基和苯环的氢（邻位）。这三种结构的垂直电离点的轨迹是通过全维直接从头轨迹法计算的。发现在电离后，N-H位点中的H_2O分子仍保留在其位点中，即，直接形成H_2O与FA〜+的N-H位点结合的强络合阳离子。另一方面，在从CO和桥键位都电离的情况下，水分子容易在苯环和C = O羰基周围移动。从理论上探讨了FA（H_2O）的电离机理。

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