Paper Title:
QSPR/QSAR Study of Mercaptans by Quantum Topological Method
  Abstract

A new molecular quantum topological index QT was constructed by molecular topological methods and quantum mechanics (QM), which together with Gibbs free energy(G), Constant volume mole hot melting(CV) that were calculated by density functional theory (DFT) at the B3LYP/6-31G(d) level of theory for mercaptans. Index QT can not only efficiently distinguish molecular structures of mercaptans, but also possess good applications of QSPR/QSAR (quantitative structure-property/activity relationships). And most of the correlation coefficients of the models were over 0.99. The LOO CV (leave-one-out cross-validation) method was used to testify the stability and predictive ability of the models. The validation results verified the good stability and predictive ability of the models employing the cross-validation parameters: RCV, SCV and FCV, which demonstrated the wide potential of the index QT for applications to QSPR/ QSAR.

  Info
Periodical
Advanced Materials Research (Volumes 233-235)
Edited by
Zhong Cao, Lixian Sun, Xueqiang Cao, Yinghe He
Pages
2536-2540
DOI
10.4028/www.scientific.net/AMR.233-235.2536
Citation
X. Chen, C. M. Nie, S. N. Wen, "QSPR/QSAR Study of Mercaptans by Quantum Topological Method", Advanced Materials Research, Vols. 233-235, pp. 2536-2540, 2011
Online since
May 2011
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Price
$32.00
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