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
Co-ligand tuned pyrimidine-2-carboxylate Mn(ii) complexes from a 2D 63 layer to an interpenetrated srs-net.
Sign Up to like & getrecommendations! Published in 2017 at "Dalton transactions"
DOI: 10.1039/c7dt01045a
Abstract: A 63 2D layer complex [Mn3Cl3(L3)]n·H2O (1) (L = pyrimidine-2-carboxylate) was obtained by assembling 2-cyanopyrimidine and manganese chloride, in which the L ligands were generated in situ. In 1 six-membered Mn rings were constructed from… read more here.
Keywords: interpenetrated srs; chloride anions; pyrimidine carboxylate; srs net ... See more keywords