Separation & Quantitative Determination of Be(II) & Ce(IV) with N-m-Tolylm-nitrobenzohydroxamic Acid

637-63

QSAR Analysis of Antibacterial Activity of Some 4-aminodiphenylsulfone derivatives

QSAR studies on a set of 36 congeners of 4-aminodiphenylsulfone derivatives with measured inhibition potencies of dihydropterate synthase were made using multiple regression analysis. Conformational entropy in combination with indicator parameters gave excellent results

Estimation of the inhibition of flu-virus by benzimidazoles using Wiener index

170-172The role of Wiener index in estimating inhibition of flu-virus by benzimidazoles is described. Excellent correlation is obtained between values of Wiener index and the inhibition constants of some benzimidazoles as indicated by the regression analysis of the data. The approach is illustrated on a selection of benzimidazoles for which the inhibition constants are known

Prediction of ¹³C nuclear magnetic resonance chemical shifts (∑¹³C_n) in alkanes and cycloalkanes

2065-2067A topological method is described for prediction of 13C NMR chemical shifts (∑13Cn) of alkanes and cycloalkanes using recently introduced PI (Padmakar-Ivan) index and to establish relative potential of PI index compared to Wiener (W) and Szeged (Sz) indices. Regression analysis or the data shows that in the case of alkanes the PI index gives somewhat better results than W, whereas in the case of cycloalkanes neither PI nor W nor Sz are applicable. However, excellent results are obtained when the cycloalkanes are classified into low, middle, and high ring-size

Verification of X-ray absorption parameters of some cobalt (II) and copper (II) complexes with randic indices

263-268The application of Randic indices (χ) for verification of X-ray absorption near edge structure parameters of some Co (II)-complexes and Cu (II) complexes with a series of hydroxamic acid ligands is described. Chemical shifts (ΔE) and fractional oxidation number (Zeff) have been correlated with these indices. The regression analysis of indices have indicated that the chemical shift and fractional oxidation number are sensitive to the topological structure of coordinating ligands. These can be successfully used for estimating and investigating these parameters