DFT Study of (Rs) - (3-Bromophenyl) (Pyridine-2yl) Methanol
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چکیده
منابع مشابه
ADSORPTION OF PYRIDINE BY USING BeO NANOTUBE: A DFT STUDY
Abstract: Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward (C5H5N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31(d) level, and it was found that the adsorption energy (Ead) of pyridine on the pristine nanotubes is a bout -73.29kcal/mol. But when nanotubes has been doped with S and P atomes , t...
متن کاملadsorption of pyridine by using beo nanotube: a dft study
abstract: electrical sensitivity of a beryllium oxide nanotube (beont) was examined toward (c5h5n) molecule by using density functional theory (dft) calculations at the b3lyp/6-31(d) level, and it was found that the adsorption energy (ead) of pyridine on the pristine nanotubes is a bout -73.29kcal/mol. but when nanotubes has been doped with s and p atomes , the adsorption energy changed . cal...
متن کاملSYNTHESIS AND PHARMACOLOGICAL EVALUATION OF 6-CARBETHOXY-5-(3'-BROMOPHENYL)-3-ARYL-2-CYCLOHEXENONES AND 6-ARYL-4-(3'-BROMOPHENYL)-3-OXO-2,3A,4,5-TETRAHYDRO-2H-INDAZOLES
6-Carbethoxy-5-(3'-bromophenyl)-3-aryl-2-cyclohexenones 2a-j were obtained from the1-Aryl-3-(3'-bromophenyl)-2-propene-1-ones 1a-j by Micheal addition of ethyl acetoacetate, followed by internal Claisen condensation. Reaction of 2a-j with hydrazine hydrate afforded the corresponding 6-Aryl-4-(3'-bromophenyl)-3-oxo-2,3a,4,5-tetrahydro-2H-indazoles 3a-j. The structures of newly synthesized compou...
متن کاملMethanol electro-oxidation on platinum modified tungsten carbides in direct methanol fuel cells: a DFT study.
In exploration of low-cost electrocatalysts for direct methanol fuel cells (DMFCs), Pt modified tungsten carbide (WC) materials are found to be great potential candidates for decreasing Pt usage whilst exhibiting satisfactory reactivity. In this work, the mechanisms, onset potentials and activity for electrooxidation of methanol were studied on a series of Pt-modified WC catalysts where the bar...
متن کاملA DFT study of the reactivity of actinidocenes (U, Np and Pu) with pyridine and pyridine N-oxide derivatives.
The ortho C-H bond activation of several pyridine and pyridine N-oxide derivatives mediated by Cp(2)An(IV)(CH(3))(2) and Cp(2)An(III)(CH(3)) (Cp = C(5)H(5) and An = U, Np, Pu) have been investigated at the DFT level. For uranium(IV) complex, an excellent agreement with experimental observations is found, and particularly in the case of 2-picoline where only ortho sp(2) C-H activation is observe...
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ژورنال
عنوان ژورنال: International Journal for Research in Applied Science and Engineering Technology
سال: 2017
ISSN: 2321-9653
DOI: 10.22214/ijraset.2017.10198