Search | Science Publications

Research ArticleOpen accessIn the keywordsAn Initio Theoretical Study for the Electronic Spectra of β-ThioxoketonesRita S. Elias, Bahjat A. Saeed, Dhiyaa K. MuslemProblem statement: β-thioxoketones exist as equilibrium mixtures of the tautomeric enol and enethiol forms which interconvert very rapidly by intramolecular chelate proton transfer. Accordingly their electronic spectra in the u.v.-visible region exhibit absorption bands arising from transitions within the electronic systems involved in these tautomers. Approach: The structures of several β-thioxoketones were geometrically optimized using B3LYP/cc-pVTZ, B3LYP/6-311++G (2d,p), PM2/6-311++G(2d,p) and … …American Journal of Applied Sciences, Vol. 9, Issue 1 · 24 Nov 2011 · 7,854 accessesView PDF Cite

1 result for “theoretical program package”