Perturbational molecular orbital theory (PMO) is sufficiently powerful to explain the influence of the nitrogen atom in the pyridine, quinoline, and isoquinoline rings, interpreted as a perturbation in the benzene and naphthalene hydrocarbon systems, on their magnetic circular dichroism (MCD) spec...
Reactions of 2-benzoylpyridine-N(4)-ethylthiosemicarbazone and 2-benzoylpyridine-N(4)-phenylthiosemicarbazone,{(C6H5)(py-N1)C2=N2-N3H-C1(=S)-N4HR} (abbrev. ligands; LH-NHEt 3 for R = Et; LH-NHPh 4 for R = Ph) with palladium(II) chloride in acetonitrile- methanol yielded...
natural bond orbital (NBOWe have investigated the modeling of boron-substituted molecular single-electron transistor (SET), under the influence of a weak coupling regime of Coulomb blockade between source and drain metal electrodes. The SET consists of a single organic molecule (pyridine/pentane/1,...
Inspiringly the simulation results promote three imidazole[1,5-a]pyridine derivatives as promising inhibitors into a further step of clinical trials.Similar content being viewed by others Identification of potent inhibitors of NEK7 protein using a comprehensive computational approach Article Open access ...
(LUMO) and the highest occupied molecular orbital (HOMO) was calculated as part of the computations. In addition, evaluations were conducted for factors including nucleophilicity (Nu), softness (s), electrophilicity (ω), electronegativity (χ) and hardness (η). These quantum chemical techniques ...
Nicotine: (S)-nicotine is a 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has S-configuration. The naturally occurring and most active enantiomer of nicotine, isolated from Nicotiana tabacum. It has a role as a phytogenic insecticide, a teratogenic agent, a neurotoxin, an ...
The x-ray analysis revealed that the analyzed compound contains a bicyclic system consisting thiazole ring. The thiazole ring is not visible in the molecular structure due to its conformation, while the pyridine ring forms a part of the bicyclic system. The molecular structure, depicted in Fig.2...
The molecular orbital diagram for theπ-molecular orbitals of acrolein shows the perturbation of the conjugated system from that ofbutadieneand the large lobe of the beta carbon in the LUMO. 502 How useful was this page? Click on a star to rate it!
The lone-pair electronic repulsion between the neighboring pyridine-like nitrogens is systematically underestimated by MNDO. When corrections are introduced, the relative stabilities are predicted with reasonable accuracy 〈85JOC4894〉. The energy levels for the LUMOs of the parent 1,2,4-triazine (...
The high amount of N1 compounds (carbazoles and indoles) in shale oil combine with water through the N–H bond with the pyridine ring adsorbing formation water, which enhances crude oil's emulsification and water-binding ability. A stable W/O emulsion was formed with water and significantly ...