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The Octanol-Water Partition Coefficient:The Effect of Electronic Interactions
Li Xinhua,Zhu Longguan,Yu Qingsen
Author NameAffiliationE-mail
Li Xinhua Department of Chemistry,Zhejiang University,Yuquan Campus,Hangzhou 310027 lixinhua01@263.net  
Zhu Longguan Department of Chemistry,Zhejiang University,Yuquan Campus,Hangzhou 310027  
Yu Qingsen Department of Chemistry,Zhejiang University,Yuquan Campus,Hangzhou 310027  
Abstract:
A novel quantum-topology method was presented,which can reflect effectively the electronic interaction effect and steric effect in calulation from structure of the hydrophobic parameter,LogP(octanol-water).This makes possible prediction of partition coefficient more accurately from structure.
Key words:  Electronic interactions,Octanol-water partition coefficient,Quantum-topologyindex
FundProject:
考虑极性基团相互作用影响的疏水常数计算方法
李新华,朱龙观,俞庆森
摘要:
通过对点价的修正,将分子连接性指数转变成为一种量子拓扑指数。由于改进后的量子拓扑指数能够很好地表达分子的体积和电性等结构信息,因此该指数与疏水常数计算中的极性基团相互作用有很好的相关性。实际计算表明,对于含有极性基团的分子,用该指数计算的结果更加精确。
关键词:  极性基团相互作用  疏水常数  量子拓扑指数
DOI:10.1088/1674-0068/13/4/468-472
分类号: