The interesting structures of naturally occurring porphyrins, its isomer, and substituted analogs have been perfected by nature to give functional dyes par excellence.Although there are a good number of literatures discussing the study of the global quantum chemical reactivity parameter of porphyrins, but the study of the local quantum chemical reactivity parameters of porphyrins are limited. The study of the local reactivity parameters for better understanding of the preferred sites for coordination with the metal ion (electron acceptor) of the porphyrins are carried out invoking...

The fundamental idea of chemistry is that the physical and chemical properties of molecules are determined in terms of their topological and electronic structures. It is widely accepted that the structural formula of an organic compound contains all its chemical, biological and physical properties coded in it.The drug- bacteria interaction is nothing but simply a chemical process. Many drug active molecules act by binding specifically and all of the sites of a molecule are not active. Drug- bacteria interaction takes place not globally but locally.The QSAR and QSPR are the attempts to...

In this work, within the DFT framework, the chemical reactivity descriptors are evaluated and they are used to correlate the toxic nature of some Polychlorinated biphenyls. We have used semi- empirical AM1 procedure, to compute the orbital energies (HOMO, LUMO). The Ionization energies and electron affinities are calculated using the Koopmans theorem. The hardness and the electronegativity of the PCBs are calculated using the Parr Pearson formula. The electrophilicity index was calculated using the formula of Parr et al. We have plotted the computed hardness values with the observed pIC value...

Vanadium is an essential element in biological systems, participating in enzymic reactions. In addition, vanadate has shown great utility as a tool in molecular biology for recognizing and understanding the structure of phosphate binding proteins, by catalytic photocleavage of the peptide backbone. It is evidence that till now we are unable to study a bio molecule such as enzyme, protein chain, polypeptide etc, completely. To know the actual structure and function of the molecules, it is necessary to prepare some model compounds analogous to the bio-molecules of interest. V-...