Title of article
A Novel Quantum-Topology Index
Author/Authors
Li، Xinhua نويسنده , , Yu، Qingsen نويسنده , , Zhu، Longguan نويسنده ,
Issue Information
دوماهنامه با شماره پیاپی سال 2000
Pages
-398
From page
399
To page
0
Abstract
By modifying the 6 values of molecular connectivity indexes, new quantum-topology descriptors are presented in this paper. Their ability to describe molecular structure, both geometric and electronic, is established by correlating them with the bonding energy (E), force constant (K), and radius (R) of a heterogeneous set of monohydrides, aswell as with the solubility in water -log S, hydrophobic constants -log P, and molecular volumes of halogenobenzenes and the standard heat of formation of SiXn (n = 1-4, X = F, Cl, Br, I). Moreover, it is clearly demonstrated that this ability is greater than that shown by the i connectivity indexes.
Keywords
Fullerenes , Electronic paramagnetic resonance (EPR) , Infrared spectroscopy , Organic compounds , Chemical synthesis
Journal title
Journal of Chemical Information and Computer Sciences
Serial Year
2000
Journal title
Journal of Chemical Information and Computer Sciences
Record number
40882
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