Computational investigations of oxazole, thiazole  and carbazole having pesticide utility in agriculture  by Ab–initio and DFT Methods

Sushil Kumar; Rupinderpal Singh Grewal

Volume : III, Issue : V, May - 2013

Computational investigations of oxazole, thiazole and carbazole having pesticide utility in agriculture by Ab–initio and DFT Methods

Sushil Kumar, Rupinderpal Singh Grewal

Abstract :

The geometric, electronic structure, effect of the substitution and structure physical–chemistry relationship for oxazole, thiazole and carbazole has been studied by Ab–initio and DFT methods. In the present work, the calculated values namely dipole moments, λmax values and QSAR properties, are reported and discussed in terms of the reactivity of oxazole, thiazole and carbazole (log P) as pesticide. As compared oxazole has maximum log P value which shows that this can be best used in the pesticide utilization.