酰胺类驱避化合物与CO_2的缔合作用研究  

Association research between amide mosquito repellents and CO_2

作　　者：许锡招 廖圣良[1] 宋杰 王鹏[1] 范国荣[1] 陈金珠[1] 陈尚钘[1] 王宗德[1] 

机构地区：[1]江西农业大学林学院,国家林业局/江西省樟树工程技术研究中心,江西南昌330045 [2]Department of Chemistry and Biochemistry,University of Michigan-Flint

出　　处：《计算机与应用化学》2016年第3期273-277,共5页Computers and Applied Chemistry

基　　金：江西省主要学科学术和技术带头人培养计划(20133BCB22004);江西省研究生创新专项资金项目(YC2014-S177)

摘　　要：为延续和完善此前蚊虫驱避化合物与引诱物之间的缔合作用。本文借助Gaussian、Ampac和Codessa软件研究了43个酰胺类蚊虫驱避化合物与蚊虫引诱物CO_2之间的双分子缔合作用及其对驱避活性产生的影响。结果表明驱避化合物与CO_2之间存在类似弱氢键的缔合作用,缔合能、缔合距离和缔合角度分别在(5~16.2)k J/mol、(2.8~3.0)?和(161~178)°之间;定量计算获得R^2为0.9032的最佳四参数定量构效关系模型,其中有2个参数来自双分子缔合体,说明双分子缔合作用会对驱避活性产生显著影响。To continue and improve the research on association between mosquito repellents and attractants. Gaussian, Ampac and Codessa are used to study the bimolecular association between amide mosquito repellents and CO2 and its influence on repellency in the study. Calculation results show that molecular associations like weak hydrogen bonds exist between repellents and CO2; association energy, distance and angle are （5-16.2） kJ/mol, （2.8-3.0） A and （161-178）°, respectively. The best four-parameter QSAR model with R2 of 0.9032 is obtained by quantitative calculation; two parameters from bimolecular association indicated bimolecular association has remarkable impact on repellency.

关 键 词：酰胺 驱避剂 CO2 分子缔合作用 

分 类 号：TQ015.9[化学工程] TP391.9[自动化与计算机技术—计算机应用技术]