QSPR Modeling of Hydrocarbon Dipole Moments by Means of Correlation Weighting of Local Graph Invariants-Reference-Cited by-同舟云学术

QSPR Modeling of Hydrocarbon Dipole Moments by Means of Correlation Weighting of Local Graph Invariants

Published:2003-06 Issue:02 Volume:02 Page:139-146
ISSN:0219-6336
Container-title:Journal of Theoretical and Computational Chemistry
language:en
Short-container-title:J. Theor. Comput. Chem.

Author:

Toropov Andrey A.¹,Nabiev Ozod M.¹,Duchowicz Pablo²,Castro Eduardo A.²,Torrens Francisco³

Affiliation:

1. Scientifical Research Institute "Algorithm — Engineering", F. Khodjaev Street 25, 700125 Tashkent, Uzbekistan

2. CEQUINOR, Departamento de Qumica, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Calles 47 y 115, C.C. 962, La Plata 1900, Argentina

3. Facultad de Química, Departament de Química Física, Institut Universitari de Ciencia Molecular, Universitat de Valencia, Dr. Moliner 50, E-46100 Burjassot, Valencia, Spain

Abstract

Hydrocarbon dipole moments are calculated by means of correlation weighting of local graph invariants within the context of QSPR theory. This sort of flexible topological descriptor is used for several parameters: local invariants of k th vertex in the labeled hydrogen filled graph extended connectivity of zero-, first- and second-orders, number of paths of length 2 at k th vertex and valence shell of the k th vertex. The models predict hydrocarbon dipole moments in a quite sensible way. The best model is that one based upon numbers of path length 2 correlation weighting.

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0219633603000409

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