Ara
Toplam kayıt 50, listelenen: 1-10
Nmr spectroscopic study and dft calculations of vibrational analyses, giao NMR shieldings and 'JCH, 'Jcc spin-spin coupling constants of 1,7-diaminoheptane
(2009)
Vibrational frequencies and approximate mode descriptions of 1,7-diaminoheptane (dahp) have been determined via Becke-3-Lee-Yang-Parr (B3LYP) density functional method with 6-31G(d) basis set. 'H, proton coupled and uncoupled ...
NMR determination of solvent dependent behavior and XRD structural properties of 4-carboxy phenylboronic acid: A DFT supported study
(Elsevier Science BV, 2018)
Solvent dependent structural properties of 4-carboxy phenylboronic acid (4-cpba) were investigated by X-ray diffraction (XRD) and nuclear magnetic resonance (NMR) spectroscopic methods. The molecular structure and geometric ...
Nmr Spectroscopic Study and Dft Calculations of Vibrational Analyses, Giao Nmr Shieldings and (1)J(Ch), (1)J(Cc) Spin-Spin Coupling Constants of 1,7-Diaminoheptane
(Chem Soc Ethiopia, 2009)
Vibrational frequencies and approximate mode descriptions of 1,7-diaminoheptane (dahp) have been determined via Becke-3-Lee-Yang-Parr (B3LYP) density functional method with 6-31G(d) basis set. H-1, proton coupled and ...
DFT, FT-Raman and FT-IR investigations of 1-cyclobutylpiperazine
(Pergamon-Elsevier Science LTD, 2012)
FT-IR and FT-Raman spectra of 1-cyclobutylpiperazine (1cbpp) have been experimentally reported in the region of 4000-10 cm(-1) and 4000-50 cm(-1), respectively. The optimized geometric parameters, conformational equilibria, ...
H-1 C-13 NMR and (n)J(CH) coupling constants investigation of 4-Phenylpyridine: A combined experimental and theoretical study
(Elsevier Science BV, 2007)
Proton coupled and uncoupled C-13, H-1, DEPT, COSY and HETCOR NMR spectra of 4-Phenylpyridine (4-Phpy) have been reported for the first time except for its H-1 NMR spectrum. In order to provide a precise structural elucidation ...
Crystallographic, vibrational and DFT studies of 1-(2-hydroxy-4,5-dimethylphenyl)ethanone
(Pergamon-Elsevier Science LTD, 2015)
Molecular structure and properties of 1-(2-hydroxy-4,5-dimethylphenyl)ethanone were experimentally investigated by X-ray diffraction technique and vibrational spectroscopy. Experimental results on the molecular structure ...
Adsorption Mechanisms of 6-Chloro-3-Hydroxy-2-Pyrazinecarboxamide on Pristine, Si- and Al-Doped C-60 Fullerenes: A DFT Study
(Springer/Plenum Publishers, 2017)
Fullerenes have been of research interest and they have been particularly studied for their possible applications as drug delivery vehicles. In the present research, the optimized molecular geometries, electronic properties ...
Conformational and electronic properties of N-methacryloyl-(L)-glutamic acid
(Taylor & Francis LTD, 2017)
Conformers of N-methacryloyl-(L)-glutamic acid (MAGA, C9H13NO5) in the gas phase, benzene or methanol environment were searched by the density functional theory (DFT) and time-dependent DFT. Selected conformational isomers ...
Ft-Ir, Raman and Dft Studies on the Vibrational Spectra of 2,2-Bis(Aminoethoxy)Propane
(Chem Soc Ethiopia, 2016)
Various structural forms and molecular structures of 2,2-bis(aminoethoxy) propane (baep) were examined both experimentally and theoretically including FT-IR and Raman spectroscopic methods. Among the possible structural ...
Nmr Spectroscopic Study and Dft Calculations of Giao Nmr Shieldings and (1)J(Ch) Spin-Spin Coupling Constants of 1,9-Diaminononane
(Chem Soc Ethiopia, 2009)
H-1, proton coupled and decoupled C-13, DEPT, HETCOR NMR spectra, the magnitude of one bond (1)J(CH) coupling constants and C-13 NMR spin-lattice relaxation time (T-1) of 1,9-diaminononane (danon, C9H22N2) have been reported ...