Buscar
Mostrando ítems 11-20 de 24
Electron Donor-Acceptor Complexes in Perfluoroalkylation Reactions
(Wiley VCH Verlag, 2018-12)
Electron-donor-acceptor complexes (EDA) can be established through halogen-bonding interactions between the N lone electron pair from organic bases (or N-/O-centered anions) and perfluoroalkyl iodides RF–I. These EDA ...
A theoretical approach of the ethanol adsorption on Au(100), Au(110) and Au(111) surfaces
(ElsevierNL, 2019)
The adsorption of ethanol on Au(100), Au(110) and Au(111) surfaces was studied using electronic structure calculations under the scheme of the density functional theory (DFT) with van der Waals corrections, vdW-DF2 and PBE ...
Conformational and crystal structure of acyl thiourea compounds: The case of the simple (2,2-dimethyl-propionyl) thiourea derivative
(Elsevier Science, 2020-09-05)
A novel and simple compound from the family of 1-acyl thioureas, namely (2,2-dimethyl-propionyl) thiourea (also named as N-carbamothioyl pivalamide), has been prepared. It has been fully characterized by microelemental ...
A detailed study of intermolecular interactions, electronic and vibrational properties of the metal complex bis(uracilato)diammine copper(ii) dihydrate
(Elsevier Science, 2018-03)
The aim of this work is to evaluate the vibrational, electronic and structural properties of [Cu(uracilato-N1)2 (NH3)2]2H2O complex. Density Functional Theory (DFT) calculations have been performed to investigate the ...
Experimental and theoretical IR study of methyl thioglycolate, CH3OC(O)CH2SH, in different phases: Evidence of a dimer formation
(Elsevier Science, 2017-07)
The IR spectrum of methyl thioglycolate (MTG) was studied in three different phases, and interpreted with the aid of DFT calculations. The gas phase IR spectrum was explainable by the presence of the most stable conformer ...
Exploring weak intermolecular interactions in two bis-1,3,4-oxadiazoles derivatives: A combined X-ray diffraction, Hirshfeld surface analysis and theoretical studies
(Elsevier Science, 2021-05)
Two new bis-1,3,4-oxadiazole derivatives have been synthesized and characterized. The crystal structure of both compounds were solved by single crystal X-ray diffraction analysis and a detailed quantitative analysis of the ...
MOLECULAR STRUCTURE OF DI-ARYL-ALDIMINES BY MULTINUCLEAR MAGNETIC RESONANCE AND X-RAY DIFFRACTION
(Journal of Molecular Structure, 2019)
One-pot synthesis, quantum chemical calculations and X-ray diffraction studies of thiazolyl-coumarin hybrid compounds
(Pergamon-Elsevier Science Ltd, 2018-06)
Two closely related hybrid species containing both, thiazolyl and coumarin groups, were synthesized by using two different one-pot procedures from a common precursor. The reaction of α-bromoacetylcoumarin with thioacetamide ...
Synthesis, characterization and crystal structure of bis-(methylsulfonylmethyl) sulfone, a symmetric acyclic trisulfone
(Elsevier, 2021-04-15)
Bis - (methylsulfonylmethyl) sulfone, BMSMS, was synthesized and characterized through vibrational (IR, Raman) spectroscopy. The crystal structure of BMSMS, determined by X-ray diffraction methods, together with Hirshfeld ...
Synthesis, structure and magnetic properties of tetrakis-μ-carboxylato-bis(dodecylnicotinato)dicopper(II) complexes; crystal and molecular structure of the decyl carboxylate derivative
(Wiley Blackwell Publishing, Inc, 2000-12)
Dodecylnicotinate bis-adducts of binuclear copper carboxylates, of the general formula Cu2(O2CCn-1H2n-1)4(C 5H4NCOOC12H25)2, were synthesized for n = 10, 12, 14, 16, 18 and 20, and their crystal structure, thermal behavior ...