DFT and structural studies of 2-oxo-1,2,3,4-tetrahydropyridines
Sign Up to like & getrecommendations! Published in 2017 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2016.11.018
Abstract: Abstract Quantum chemical calculations based on density functional theory (DFT) and X-ray crystal structure analysis of some ethyl 4-aryl-6-methyl-2-oxo-1,2,3,4-tetrahydropyridine-5-carboxylates (THPYs) were applied in order to elucidate the effect of variations of the additional substituent on… read more here.
Keywords: studies oxo; structural studies; oxo tetrahydropyridines; geometry ... See more keywords
Modeling the DFT structural and reactivity studies of a pyrimidine -6-carboxylate derivative with reference to its wavefunction-dependent, MD simulations and evaluation for potential antimicrobial activity
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2021.130397
Abstract: Abstract Spectroscopic, electronic and chemical properties and molecular docking simulations of ethyl-2-(4-ethoxybenzylidene)-7-methyl-3-oxo-5-(4-benzyloxyphenyl)-2,3-dihydro-5H-[1,3] thiazolo [3,2-a]pyrimidine-6-carboxylate (EMTP) have been extensively studied and discussed on DFT calculations. Using potential energy scans for various rotable bonds to obtain the… read more here.
Keywords: reactivity studies; structural reactivity; pyrimidine carboxylate; modeling dft ... See more keywords