• D V S Jain

      Articles written in Journal of Chemical Sciences

    • Structure activity studies on the phenolic substrates in microsomal hydroxylation

      Harkishan Singh Vijay Gombar D V S Jain

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      Quantitative structure-activity relationships have been developed for three series of phenolic substrates viz. phenols, hydroxyindoles and tyramines in microsomal hydroxylation. The Fujita-Ban group contributions of various substituents have been calculated. Mono-, bi-and tri-substituted phenols have been investigated in the light of the linear free energy related model also.

    • A theoretical study on the specific interaction of hexafluorobenzene with benzene andp-xylene

      D V S Jain F S Nandel

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      A cndo/2 study has been carried out for C6F6 + C6H6aad C6F6 + C6H10 composites and individual molecules. The favoured configurations of the adducts have been decided on the basis of energy calculations of various geometries. For the C6F6+C6H6 adduct the lowest energy corresponds to the configuration in which the molecular planes are parallel to each other with a twist angle of 30°. For the C6F6+ C8H10 adduct lowest energy corresponds to a geometry in which the two molecular planes are inclined by a small angle with the angle of twist between the molecular planes being 30°. It is shown that the complexes are not of the charge transfer type.

    • Correlations between topological features and physicochemical properties of molecules

      D V S Jain Sukhbir Singh Vijay Gombar

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      The article reviews in brief, thede novo group additivity approach and, at length, the different topological approaches to obtain predictive and internally consistent correlations between various properties and structural features of molecules. The stress has mainly been on the molecular connectivity method. A new rational scheme for nomenclature of connectivity indices of different orders and types is introduced. The concept of the perturbation connectivity parameter developed by us recently has been applied to obtain correlations for molar refraction, boiling point, molar volume, heat of atomisation, heat of combustion, heat of vaporisation, magnetic susceptibility and critical constants of alkanes, alcohols and alkylbenzenes. A comparative study of various approaches reveals that the present perturbation topological approach has an edge over other similar methods.

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