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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Studies on the Hydrogen Bonding Interaction of Complexes of Formic Acid with Water
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Theoretical Studies on the Hydrogen Bonding Interaction of Complexes of Formic Acid with Water

机译：甲酸与水的配合物氢键相互作用的理论研究

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摘要

The hydrogen bonding of the complexes formed between formic acid and water molecules (with up two water) has been completely investigated in the present study using density functional theory (DFT) and second-order Moller-Plesset perturbation (MP2) method; the large basis sets 6-311++g(d,p) and 6-311++g(2d,2p) have been employed to determine the equilibrium structure and vibrational frequencies of the interacting complexes. Twelve reasonable geometries on the potential energy hypersurface of the formic acid and water system are considered; six are with one water molecule, and six are with two water molecules. For the complexes with one water molecule, three are with the (T)-formic acid and three are with (C)-formic acid, and the most stable structure is a cyclic double-hydrogen-bonded structure. For the complexes with two water molecules, we calculated six structures, the global minimum being a cyclic double-hydrogen-bonded structure. The optimized geometric parameters and interaction energies for various isomers at different levels are estimated. The infrared spectrum frequencies, IR intensities, and vibrational frequency shifts are reported. Finally the solution phase studies are also carried out using the Onsager reaction field model in water solvent at B3LYP/6-311++g(d,p) level.
机译：本研究已使用密度泛函理论（DFT）和二阶Moller-Plesset微扰（MP2）方法对甲酸和水分子（最多含两个水）之间形成的配合物的氢键进行了全面研究。大基集6-311 ++ g（d，p）和6-311 ++ g（2d，2p）已用于确定相互作用复合物的平衡结构和振动频率。考虑了甲酸和水系统的势能超表面上的十二个合理的几何形状;六个带有一个水分子，六个带有两个水分子。对于具有一个水分子的配合物，三个具有（T）-甲酸，三个具有（C）-甲酸，并且最稳定的结构是环状的双氢键结构。对于具有两个水分子的配合物，我们计算了六个结构，整体最小值为环状双氢键结结构。估算了不同水平上各种异构体的最佳几何参数和相互作用能。报告了红外光谱频率，IR强度和振动频率偏移。最后，还使用Onsager反应场模型在B3LYP / 6-311 ++ g（d，p）水平的水溶剂中进行了溶液相研究。

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