On July 15, 2020, Al-Otaibi, Jamelah S.; Almuqrin, Aljawhara H.; Mary, Y. Sheena; Thomas, Renjith published an article.Safety of N-(3-Aminopropyl)-imidazole The title of the article was Modeling the conformational preference, spectroscopic properties, UV light harvesting efficiency, biological receptor inhibitory ability and other physico-chemical properties of five imidazole derivatives using quantum mechanical and molecular mechanics tools. And the article contained the following:
Five imidazole derivatives, 1-Boc-imidazole (B1), 1-(trifluoroacetyl)imidazole (B2), 1-(2-hydroxyethyl)imidazole (B3), 1-(aminopropyl)imidazole (B4) and 1-ethylimidazole (B5) were analyzed for the structural, nonlinear optical, electronic and biol. properties. The functional nature of the compounds were analyzed using vibrational spectra and Raman spectra and was compared with the scaled, simulated spectra obtained using the d. functional theory using appropriate functional and basis set with diffuse orbitals and are found to be in close agreement. Relaxed potential energy scan predicts the stable conformers. Anal. of the outermost MOs gave their energy difference, aiding in predicting stability and other electronic properties. Time dependent d. functional theory was used to analyze the electron excitation and de-excitation dynamics of these mols. and to predict the use of these mols. as effective UV photosensitizers. This work further discusses in detail the natural bond orbital (NBO) studies for intramol. stabilization factors, mol. electrostatic potential (MEP) and hyperpolarizability calculations Further, mol. docking studies were conducted for the compounds with glucan endo-1,6-beta-glucosidase and protein-glutamate methylesterase to predict their utility as potential inhibitors. The experimental process involved the reaction of N-(3-Aminopropyl)-imidazole(cas: 5036-48-6).Safety of N-(3-Aminopropyl)-imidazole
The Article related to imidazole homo lumo conformation mol docking uv ir spectra, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Safety of N-(3-Aminopropyl)-imidazole
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem