【摘 要】
：
The hydrogen-bonded interaction between acylamine and chloromethane was studied using theoretical calculation methods. Looking the interaction system as a hydro
【机 构】
：
School of Chemical and Material Engineering
论文部分内容阅读
The hydrogen-bonded interaction between acylamine and chloromethane was studied using theoretical calculation methods. Looking the interaction system as a hydrogen-bonded complex, the geometric optimization of the interaction system was performed with HF and B3LYP methods at 6-311++G** level. Stable structures of these complexes were obtained. Binding energies and some other physical chemistry parameters of them were computed and compared. According to the calculation results, it can be identified that DMA (DMF or DEF) can form stable complex with chloromethane by the hydrogen-bonded interaction between them. The stable orders of these hydrogen-bonded complexes were obtained and described as: DMF-CHCl3＞DMF-CH2Cl2＞DMF-CH3Cl, DEF-CHCl3＞DEF-CH2Cl2＞DEF-CH3Cl, DMA-CHCl3＞DMA-CH2Cl2＞DMA-CH3Cl, respectively.
其他文献
目的:利用我室创建的血红蛋白释放试验,研究遗传性球形红细胞增多症患者红细胞释放血红蛋白情况。方法:采用一系列血红蛋白释放试验:单向释放电泳、双向释放电泳、全血多组分
Tin-indium were employed in the propargylations of various aldehydes with propargyl bromide in the presence of SnCl2 and C6 H5(CH3)3NBr under microwave irradiat
In this paper, the Wick-type stochastic mKdV equation is researched. Many Wick-type stochastic solitonlike solutions are given via Hermite transformation and fu
This paper proved that octodecyl propylenediamine could form vesicles in pure water and aqueous solution of CuCl2 or Cu(NO3)2. The structure and morphology of v
汉语中存在着各种各样独特的句式，他们都有着自己独特的形式、意义、功能和用法，本文仅从语法、语义、功能等角度分析“把”字句。
思想政治教育只有植根于乡贤文化，方可使其获得更加自主灵活的发展空间，因此高校在开展思想政治教育工作时要充分利用乡贤文化的积极影响以增强思想政治教育的实效性。
The B-spline expansion technique and time-dependent two-level approach are applied to study the interaction between the microwave field and potassium atoms in a
乡贤的内涵从其产生至今有着丰富的历史韵味和时代特色，在不同的历史时期乡贤起着不同的作用。而当今乡贤应该适应其新定位，来融入新时代，传承并发展乡贤文化。本文对此综述乡贤
We propose a new method for calculating the dressed fermion propagator at finite chemical potential in QED3 under the rainbow approximation of Dyson-Schwinger e
Based on a generalized chaos synchronization system and a discrete Sinai map, a non-symmetric true color(RGB) digital image secur e communication scheme is prop