B. Rao
Aug 1, 2002
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0
Influential Citations
4
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Journal
Indian Journal of Chemistry Section B-organic Chemistry Including Medicinal Chemistry
Abstract
The effect of perturbations by methyl groups in isoxazoles has been studied and th e results es tabli sh that any effects of methyl groups are reflected with the calcul ated ground state properties. The 1t-electron densities, 1t-bond energies, delocali zation energies and ionization potenti als have been calculated and correlated with th e reactivity of isoxazole sy stems. The quantum chemistry has provided very powerful to ols known as molecular orbital methods, to encode the electronic structure of molecules. One of them is developed by Huckel', and it has been extensively used in chemistrl, biochemistri and drug research 4 • Hence it is worthwhile to develop a quantitative treatment of molecular properties accurate, reliable and cheap enough to be of practical value in chemis try , in particular areas where experimental data are lacking or procedures fail. The correlation between electron densi ties and reactivity of oxazoles were ex amined and found valid 5 . This paper extends the study to isoxazoles 1-7, using molecular properties like 1t electron densities at all positions, 1t-bond energies (Enb) , de localization energies (DE), and ionization potentials (lP). Correlation between these properties and experimental results has been attempted wherever possible in terms of reactivity. Method of calculations 2