摘要
近年来,随着各学科的相关渗透,杀虫药剂毒理学研究已经深入到分子水平。人们对很多杀虫剂的杀虫作用机理有了愈来愈深入的认识,特别在电子计算机得到普及运用后,使许多研究工作能够从定性发展到定量。因此人们已认识到仅用经验方法筛选新杀虫剂的盲目性很大,往往要花巨大的人力和物力,试验上万种化合物才能寻找到一个好的杀虫剂品种,所以必须采用一些更有效的寻找新杀虫剂的方法。自从Hansch和Fujita提出物化参数法,Free和Wilson提出相加模型法及之后运用分子轨道法进行计算以来。
The ab initio MO calculation procedure using STO-3G basis set and the MOSMO calculation procedure proposed in our previous papers are performed to study the structure and properties of acetylcholine molecule. The optimized conformation obtained from the MOSMO calculstion is very close to that from ab initio MO calculation, and the distance between the two important atoms (i.e. C^(2) and N^(7) which have positive net atomic charges calculated by use of MOSMO method is 0. 4916 nm whichis also close to that 0.4946 nm by use of the ab initio MO method and which is in good agreement with the experimental fact. It follows that the MOSMO method and the ab initio MO method all are qualified to study the structures and properties of this kind of molecules.
出处
《华中师范大学学报（自然科学版）》
CAS
CSCD
1993年第4期490-492,共3页
Journal of Central China Normal University：Natural Sciences
基金
国家自然科学基金
国家教委资助优秀年轻教师基金
湖北省自然科学基金
关键词
乙酰胆碱
MOSMO计算
从头计算
acetylcholine
conformation analysis
ab initio MO calculation
MOSMO calculation
