Correlations between topological features and physicochemical properties of molecules

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

Letter to the Editor: Perioperative Transient Coronary Thrombosis in a patient with use of Tranexamic acid

No Abstrac

Theoretical Studies on Spectra & Photoreactivity of Benzaldehyde, Hydroxybenzaldehydes & Fluorobenzaldehydes

375-37

Quantification of Molecular Shape & Its Correlation with Physicochemical Properties

554-55

Correlation of second virial coefficients of alkanes. Alkylbenzenes and alkanols with their topological features

The second viral coefficients of 11 alkanes at 298.15K, 8 alkanols at 393.20K and 5 alkylbenzenes at 393.10K hve been correlated with their topological features quantified in terms of valence connectivity indices. For a given series the correlations are internally consistent and can predict virial coefficients within the experimental limits

Correlation of Positronium Annihilation Cross-section of Molecules with Their Topological Features

715-71

Structure activity studies on the phenolic substrates in microsomal hydroxylation

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

Correlation between Topological Features & Critical Constants of Alkanes, Aliphatic Monoalcohols & Alkylbenzenes

545-54