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AN ITERATIVE METHOD FOR CALCULATION OF GROUP ELECTRONEGATIVITIES
Alternative TitleJ. Chem. Inf. Comput. Sci.
XIE, Q; SUN, HM; XIE, GR; ZHOU, JJ
1995
Source PublicationJOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
ISSN0095-2338
Volume35Issue:1Pages:106-109
AbstractA new method is presented for calculation of electronegativities of groups, or substituents, or substructures of molecules. The method combines the electron energies of the valence orbitals of each atom in the fragment. It is a simple calculation, well-suited to computers, which can provide the electronegativities of elements, atoms, substituents, substructures, and ionic groups. It is especially suited to calculation of the electronegativities of heterocyclic fragments.; A new method is presented for calculation of electronegativities of groups, or substituents, or substructures of molecules. The method combines the electron energies of the valence orbitals of each atom in the fragment. It is a simple calculation, well-suited to computers, which can provide the electronegativities of elements, atoms, substituents, substructures, and ionic groups. It is especially suited to calculation of the electronegativities of heterocyclic fragments.
KeywordSystem
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
URL查看原文
Indexed BySCI
Language英语
WOS KeywordSYSTEM
WOS Research AreaChemistry ; Computer Science
WOS SubjectChemistry, Multidisciplinary ; Computer Science, Information Systems ; Computer Science, Interdisciplinary Applications
WOS IDWOS:A1995QE66200015
Citation statistics
Cited Times:15[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/5972
Collection研究所(批量导入)
Recommended Citation
GB/T 7714
XIE, Q,SUN, HM,XIE, GR,et al. AN ITERATIVE METHOD FOR CALCULATION OF GROUP ELECTRONEGATIVITIES[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES,1995,35(1):106-109.
APA XIE, Q,SUN, HM,XIE, GR,&ZHOU, JJ.(1995).AN ITERATIVE METHOD FOR CALCULATION OF GROUP ELECTRONEGATIVITIES.JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES,35(1),106-109.
MLA XIE, Q,et al."AN ITERATIVE METHOD FOR CALCULATION OF GROUP ELECTRONEGATIVITIES".JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES 35.1(1995):106-109.
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