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A Connectivity Index of Valence Electron Density and Its Applications(PDF)

《南京理工大学学报》(自然科学版)[ISSN:1005-9830/CN:32-1397/N]

Issue:
2000年03期
Page:
223-227
Research Field:
Publishing date:

Info

Title:
A Connectivity Index of Valence Electron Density and Its Applications
Author(s):
FengChangjun
Department of Chemistry, Xuzhou Education College,Xuzhou 221006
Keywords:
connectivity index valence elect ron density inorg anic compounds physical chemical property
PACS:
O6-051
DOI:
-
Abstract:
A connect ivity index ( m D ) of valence elect ron density is def ined as: m D = E ( Dd i·Dd j · ,) 015 and Dd i is valence elect ron density of bonding atom i . 0 D and 1 D among m D have good st ructural select ivity and high correlat ivity for inorganic compounds, and w ith its propert ies ( Pj , such as the total bond energy, the standard enthalpy of formation, latt ice energ y and the acidity of hydride) . The 16 reg ression equations of Pj , 0 D and 1 D are set up, and all propert ies are w ell modelled. The estimated results by the models are approximate or superior to those by methods in reference. Furthermore, the index has exact physical meaning and is easy to calculate.

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Memo

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Last Update: 2013-03-25