Results 11 to 20 of about 341,897 (260)
Molecules, 2023 trans-3,4-Dihydroxyselenolane (DHS), a water-soluble cyclic selenide, exhibits selenoenzyme-like unique redox activities through reversible oxidation to the corresponding selenoxide.
Michio Iwaoka, Hajime Oba, Takeru Ito
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N-(2,3-Difluorophenyl)-2-fluorobenzamide
Molbank, 2023 The title compound N-(2,3-difluorophenyl)-2-fluorobenzamide or (Fo23) was obtained at high yield (88%) from the condensation reaction of 2-fluorobenzoyl chloride with 2,3-difluoroaniline using standard synthetic procedures.
Niall Hehir, John F. Gallagher
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Applied Sciences, 2023 Structural, conformational and spectroscopic investigations of the L-dopa molecule were made at the b3lyp/6-311++g** level using the Gaussian 09 software.
Rohit Kumar Yadav +2 more
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APPLICATIONS OF NMR AND THEORETICAL CALCULATIONS TO STUDY THE O-H∙∙∙N INTRAMOLECULAR HYDROGEN BOND EFFECT ON THE CONFORMATIONAL EQUILIBRIUM OF CIS-3-N-ETHYLAMINOCYCLOHEXANOL AND CIS-3-N,N-DIETHYLAMINOCYCLOHEXANOL [PDF]
Química Nova, 2023 Textbooks show that in cis-1,3-disubstituted cyclohexane molecule, the conformer with the substituents in the diaxial positions is higher in energy and hence, it presents a low population in the conformational equilibrium.
Paulo R. de Oliveira +4 more
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Conformational Itinerary of Sucrose During Hydrolysis by Retaining Amylosucrase
Frontiers in Chemistry, 2019 By means of QM(DFT)/MM metadynamics we have unraveled the hydrolytic reaction mechanism of Neisseria polysaccharea amylosucrase (NpAS), a member of GH13 family.
Santiago Alonso-Gil +4 more
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Chiral Recognition of Flexible Melatonin Receptor Ligands Induced by Conformational Equilibria
Molecules, 2020 N-anilinoethylamides are a class of melatoninergic agents with the aniline portion mimicking the indole ring of the natural ligand and the ethylamide chain reproducing that of melatonin.
Gian Marco Elisi +9 more
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Molecules, 2020 The mechanism of reactions of silatranes and germatranes, and their bicyclic and monocyclic analogues with one molecule of methanol or ethanol, was studied at the Density Functional Theory (DFT) B3PW91/6-311++G(df,p) level of theory.
Denis Chachkov +2 more
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Computational and Spectral Investigation of 5,12-Dihydro-5,12-ethanonaphthacene-13-carbaldehyde
Molecules, 2011 A conformational search of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde predicted the presence of twelve conformations. The geometry of the twelve conformations established at the B3LYP/6-31G* level showed only six unique ones.
Abdulrahman I. Almansour +5 more
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A Vibrational Spectroscopic Investigation of 2,2'-Bithiophene Using Experimental and DFT Methods
Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2023 Organic compounds like 2,2’-Bithiophene (with a synonym. 2,2'-bithienyl, 2,2'-dithienyl)-containing bis(dioxaborin) have drawn significant concern in the area of materials science because of their electron affinity and luminescent properties.
Feride Pınar Özturan +3 more
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Synthesis and Ab Initio Study of Pyrano[2,3-d]pyrimidine Derivatives [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2014 Tetrahydrobenzo[b]pyran derivatives 1 were utilized for the synthesis of several new pyrano[2,3-d]pyrimidine derivatives 2. Compound 2 was obtained in the presence of Ac2O/H2SO4 (as a catalyst) and was confirmed by spectroscopic data such as IR, 1H NMR ...
Masoumeh Shahi +2 more
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