Publications by authors named "Saeed R Emamian"
The molecular mechanism of the reaction between N-methyl-3-chloroindole and methyl coumalate yielding carbazole has been studied using DFT methods at the MPWB1K/6-311G(d,p) level in toluene. This reaction is a domino process that comprises three consecutive reactions: (i) a polar Diels-Alder (P-DA) reaction between indole and methyl coumalate yielding two stereoisomeric [2 + 4] cycloadducts (CAs); (ii) the elimination of HCl from these CAs affording two stereoisomeric intermediates; and (iii) the extrusion of CO2 in these intermediates, finally yielding the carbazole. This P-DA reaction proceeds in a completely regioselective and slightly exo selective fashion.
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- - The study investigates the tautomeric conversion of pyridazin-3(2H)-one into pyridazin-3-ol using density functional theory (DFT) methods at the B3LYP/6-311++G
- level.
- - Two mechanisms for the conversion are analyzed: one involving a direct hydrogen transfer (TS12) with a high activation energy of 42.64 kcal/mol, and another with a double hydrogen transfer through a dimer formation (TS1122) that has a lower activation energy of 14.66 kcal/mol.
- - The research also explores different solvation models, emphasizing that using protic polar solvents can help lower the activation energy linked to the more energy-demanding direct