Chiral Topological Charge Index and Its Applications

	Chiral Topological Charge Index and Its Applications
	Zhang QY ; Hu WP ; Hao JF ; Liu XH ; Xu L
刊名	acta chimica sinica
	2010
卷号	68 期号:9 页码:883-888
关键词	ASSIGNMENT REVISION
ISSN号	0567-7351
通讯作者	zhang qy
中文摘要	the chiral topological charge indexes not based on cip rules were approached by extending 2d topological indexes in this article. four atomic properties-partial atomic charge, orbital electronegativity, polarizability, and steric hindrance were individually used to judge the configuration of chiral center instead of atomic number. the new chiral indexes were used to build the models to predict the h-1 nmr spectra of chiral compounds and satisfactory results were obtained. for training set and test set, 96.7% and 90.0% were correctly predicted, separately.
收录类别	SCI收录期刊论文
语种	中文
WOS记录号	WOS:000278126200009
公开日期	2012-06-06
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/43706]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Zhang QY,Hu WP,Hao JF,et al. Chiral Topological Charge Index and Its Applications[J]. acta chimica sinica,2010,68(9):883-888.
APA	Zhang QY,Hu WP,Hao JF,Liu XH,&Xu L.(2010).Chiral Topological Charge Index and Its Applications.acta chimica sinica,68(9),883-888.
MLA	Zhang QY,et al."Chiral Topological Charge Index and Its Applications".acta chimica sinica 68.9(2010):883-888.