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Theoretical investigation of 1-( p–substituted benzyl)-3-(4-methoxybenzyl)pyrimidine-2-selenone | ||
| Al-Mustansiriyah Journal of Science | ||
| Article 1, Volume 22, Issue 7, 2011, Pages 33-40 | ||
| Author | ||
| Zaid Hassan Abood | ||
| Abstract | ||
| The structural and electronic properties of eight 1-( p–substituted benzyl)-3-(4-methoxybenzyl)pyrimidine-2-selenone have been investigated theoretically by performing semi-empirical molecular orbital theory at the level of PM3 of theory. The substituents include: C(O)OCH2CH3, C(O)CH3, F, Cl, CH3, OCH3 and N(CH3)2. The optimized structures, relative binding energies, atomic charges, position of HOMO , LUMO energy levels and the electrostatic potential of the molecules are obtained. | ||
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