Comparative QSPR studies with molecular connectivity, molecular negentropy and TAU indices. Part I: molecular thermochemical properties of diverse functional acyclic compounds.
Molecular thermochemical properties (heats of formation and atomization) of diverse functional acyclic compounds have been correlated with TAU indices and the relations have been compared to those involving molecular negentropy and first order valence molecular connectivity indices to unravel the diagnostic feature of the TAU scheme and to explore the relative suitability of the scheme in describing physicochemical parameters. For both the properties it was found that TAU relations could satisfactorily explain the variances of the thermochemical parameters and the relations were comparable to those involving molecular negentropy and molecular connectivity. Moreover, specific contributions of functionality, branchedness, shape and size factors to the thermochemical properties could be found from the relations involving TAU parameters.
Roy
Kunal
K
Drug Theoretics and Cheminformatics Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, 700 032, Calcutta, India. kunalroy_in@yahoo.com
Saha
Achintya
A
D000465:Algorithms; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003198:Computer Simulation; D004563:Electrochemistry; D015394:Molecular Structure; D009930:Organic Chemicals / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D013816:Thermodynamics
D009930:Organic Chemicals