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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 Study of Triphenyl Phosphite: Molecular Flexibility and Weak Intermolecular Hydrogen Bonding
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Density Functional Theory Study of Triphenyl Phosphite: Molecular Flexibility and Weak Intermolecular Hydrogen Bonding

机译：亚磷酸三苯酯的密度泛函理论研究：分子柔性和弱分子间氢键

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摘要

The high conformational flexibility of triphenyl phosphite (TPP) is investigated by density functional theory (DFT) calculations. First, through a scan of the molecular potential energy surface, we bring to light a new stable conformation of an isolated molecule, not yet encountered in the crystal states of TPP. Different relevant conformations of the TPP monomer in the gas state are further presented and discussed in terms of molecular structure, relative energy, and dipole moments. Second, we considered dimer and trimer of TPP starting from their structural topology within the hexagonal crystal, which is characterized by the existence of molecular rods. It is shown that weak C-H···O intermolecular hydrogen bonds in TPP cannot definitely be excluded, and finally this point is discussed in the scope of the glacial state problem.
机译：通过密度泛函理论（DFT）计算研究了亚磷酸三苯酯（TPP）的高构象柔韧性。首先，通过扫描分子势能表面，我们揭示了一个分离的分子的新稳定构象，而该构象在TPP的晶体状态中还没有遇到。根据分子结构，相对能量和偶极矩，进一步介绍和讨论了气态TPP单体的不同相关构象。其次，我们从六方晶体内的结构拓扑出发，考虑了TPP的二聚体和三聚体，其特征是分子棒的存在。结果表明，TPP中弱的C-H··O分子间氢键不能绝对排除，最后在冰川状态问题的范围内对此进行了讨论。

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