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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Optimization of Structures and LJ Parameters of l-Chloro-l,2,2-trifluorocyclobutane and 1,2-Dichlorohexafluorocyclobutane
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Optimization of Structures and LJ Parameters of l-Chloro-l,2,2-trifluorocyclobutane and 1,2-Dichlorohexafluorocyclobutane

机译：1-氯-1,2,2-三氟环丁烷和1,2-二氯六氟环丁烷的结构和LJ参数的优化

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摘要

The structures and the Lennard-Jones(LJ)parameters of anesthetic l-chloro-l,2,2-trifluorocyclobutane(F3)and nonimmobilizer 1,2-dichlorohexafluorocyclobutane(F6)were optimized by using ab initio calculations in conjunction with liquid and gas phase molecular dynamics simulations.Geometry optimization of various isomers of F3 and F6 was carried out with MP2/6-311+G(2d,p)that reproduced the experimental pucker angles of the precursors perfluorocyclobutane and cyclobutane more accurately than with B3LYP/6-311+G-(2d,p).Frequency calculations were performed to ensure that the optimized structures were at minimums of the potential energy surfaces.The partial atomic charges of F3 and F6 from the Merz-Singh-Kollman MP2/6-311+G(2d,p)calculations and the LJ parameters optimized previously for other halogenated compounds were used to start molecular dynamics simulations.The LJ parameters were then optimized through iterative adjustments to regenerate the heat of vaporization and the densities of F3 and F6 until the differences between the calculated values and the experimental values or empirical predicted values were less than 2%.With the optimized structures,the partial atomic charges,and the LJ parameters,F3 and F6 are readily usable as an anesthetic-nonimmobilizer pair in molecular dynamics simulations aimed at understanding the molecular mechanisms of general anesthesia.
机译：通过从头算与液体和气体的结合，优化了麻醉剂l-氯-1,2,2-三氟环丁烷（F3）和非固定剂1,2-二氯六氟环丁烷（F6）的结构和Lennard-Jones（LJ）参数用MP2 / 6-311 + G（2d，p）对F3和F6的各种异构体进行几何优化，与B3LYP / 6-相比，它更精确地再现了前体全氟环丁烷和环丁烷的实验褶皱角。 311 + G-（2d，p）。进行频率计算以确保优化的结构处于势能面的最小值.Merz-Singh-Kollman MP2 / 6-311 +中F3和F6的部分原子电荷G（2d，p）计算和先前为其他卤代化合物优化的LJ参数用于开始分子动力学模拟，然后通过迭代调整优化LJ参数以再生汽化热和F的密度3和F6直到计算值与实验值或经验预测值之间的差异小于2％。具有优化的结构，部分原子电荷和LJ参数，F3和F6可用作麻醉药-非固定剂分子动力学模拟中的一对旨在了解全身麻醉的分子机制。

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