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Spectral correlation analysis of Hammett substituent constants and biological activities of some (E)-1-(4-phenoxyphenyl)-3-phenylprop-2-en-1-ones

Kalyanasundaram N., Sakthinathan S. P., Suresh R., Kamalakkannan D., Joseph S. J., Vanangamudi G., Thirunarayanan G.

International Letters of Chemistry, Physics and Astronomy

2014

Vol. 9

23--47

A series of aryl chalcones have been synthesized from 4-phenoxyacetophonone with various substituted benzaldehydes. The purity of all chalcones has been checked using their physical constants and spectral data. These spectral data have been correlated with Hammett substituent constants and F and R parameters using single and multi-linear regression analysis. From the results of statistical analysis, the effect of substituents on the above spectral data has been studied. The single parameter correlation with few Hammett constants and F and R parameters gave satisfactory correlation coefficients whereas all multiple correlations gave satisfactory correlation coefficients with Resonance, Field and Swain-Lupton’s parameters. The antimicrobial activities of all chalcones have been studied using Bauer-Kirby method.

Widma UV 1,1-dinitroetylenu i 1-karbometoksy-1-nitroetylenu w świetle obliczeń ZINDO

Mikulska M., Jasiński R.

Czasopismo Techniczne. Chemia

2005

R. 102, z. 7-Ch

93--98

Stosując algorytmy kwantowochemiczne, zbadano przejścia elektronowe dla 1,1-dinitroetylenu i 1-karbometoksy-1-nitroetylenu w zakresie podstawowego UV. Optymalizację geometrii przeprowadzono za pomocą hamiltonianu AM1, zaś obliczenia przejść elektronowych za pomocą metody ZINDO.

Using quantumchemical algorithms the electron transition for 1,1-dinitroethene and 1-carbome-thoxy-1-nitroethene in the UV range were studied. AM1 Hamiltonian was used to the geometry optimization, while the electron transitions were calculated by means of ZINDO method.