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Topological Index ~mV of Valence Electron Orbit Energy and Its Application

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

Issue:
2005年01期
Page:
66-69
Research Field:
Publishing date:

Info

Title:
Topological Index ~mV of Valence Electron Orbit Energy and Its Application
Author(s):
XU Shi-you;  PENG Zhen
Department of Chemistry , Chaohu College, Chaohu 238000, China
Keywords:
valence e lectron orbit energy;  topo log ica l index;  co rre lat iv ity;  lattice energy;  enthalpy o f formation;  ion hydrated energy;  m agnetic susceptibility
PACS:
O641
DOI:
-
Abstract:
Using the valence electron orb it energy (E i ) and number of valence electron shell (ni ), a new connectiv ity topo logica l index ( m V) w as proposed from Di. The 0 and 1 order indexes of m V were corre lated w ith lattice energy, entha lpy of format ion and hydrated energy of 20 k inds of alkali ha lides, and w ithmelting poin,t magnet ic susceptib ility and bond length of 16 kinds o f alkali halides. Some regression euqations w ere suggested, the ir related coefficient r ( re-re lated coefficient R ) d ifferent is 01996 0 ( 0.996 2), 0.982 2 ( 0.982 4), 0.978 7 ( 0.978 7), 0.952 6, - 0.990 9 and - 0.993 3. The resu lts show that the proposed indexesw ith fairly high and extensive correlation ability are useful parameters in QSPR and QSAR research o f inorganic compounds.

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Last Update: 2013-03-03