原子与分子物理学报2022，Vol.39Issue(2)：15-21,7.DOI:10.19855/j.1000-0364.2022.021003
萘乙酸溶剂效应的静态模拟
Static solvent effect simulation of NAA
摘要
Abstract
Quantum mechanics (QM) calculations at DFT-B3LYP/6-311 + G * * level in conjunction with po-larized continuum model (PCM) were adopted to simulate gas-phase structure of naphthalene acetic acid(NAA) and solvation structures in water,ethanol and acetone solutions,respectively.With regard to the results of bond lengths,Mulliken populations and atomic charges,it is noted that the O-H bond becomes weaker and the acidity of NAA increases in solutions since water,ethanol and acetone are all polar solvents.Molecular me-chanics (MM) simulations were carried out on the radial distribution functions for solvent hydrogen around oxy-gen of NAA's carboxyl group and mean square displacements of NAA in NAA/H2O,NAA/EtOH and NAA/Ac-etone systems,respectively.The results indicate that solute-solvent intermolecular interactions could be as-cribed to short-range effect (hydrogen-bonding effect) and long-range effect (van der Waals effect).The interrnolecular interactions in NAA/EtOH system are more intense where hydrogen-bonding effect prevails,while the ones in NAA/H2O system are less.NAA has lower diffusion in water solution and larger in ethanol so-lution.关键词
萘乙酸/溶剂效应/量子力学/分子动力学/径向分布函数Key words
Naphthalene acetic acid (NAA)/Solvent effect/Quantum mechanics (QM)/Molecular mechanics(MM)/Radial distribution function (RDF)分类
化学化工引用本文复制引用
曾秀琳,居学海,潘向萍,颜守保..萘乙酸溶剂效应的静态模拟[J].原子与分子物理学报,2022,39(2):15-21,7.基金项目
安徽省重点研究与开发计划项目(1804a07020122) （1804a07020122）
