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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 233-235QSPR/QSAR Study of Mercaptans by Quantum...

QSPR/QSAR Study of Mercaptans by Quantum Topological Method

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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: R_CV, S_CV and F_CV, which demonstrated the wide potential of the index QT for applications to QSPR/ QSAR.

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Periodical:

Advanced Materials Research (Volumes 233-235)

Pages:

2536-2540

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.233-235.2536

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Online since:

May 2011

Authors:

Xuan Chen, Chang Ming Nie, Song Nian Wen

Keywords:

Mercaptan, QSPR/QSAR, Quantum Mechanics, Quantum Topological Index

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© 2011 Trans Tech Publications Ltd. All Rights Reserved

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