Ara
Toplam kayıt 51, 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 ...
Vibrational spectroscopic study on some Hofmann type clathrates: M(1-Phenylpiperazine)(2)Ni(CN)(4)center dot 2G (M = Ni, Co and Cd; G = aniline)
(Elsevier Science BV, 2009)
New Hofmann type aniline clathrates in the form of M(PP)(2)Ni(CN)(4)center dot 2G (where pp = 1-phenylpiperazine, G = aniline and M = Ni. Co and Cd) have been prepared in powder form and FT-IR and Raman spectra have been ...
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 ...
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 ...
Synthesis, molecular structure, FT-IR, FT-Raman and XRD spectroscopic investigations of (E)-1-(5-((4-bromophenyl)diazenyl)-2-hydroxyphenyl)ethanone: A comparative DFT study
(Elsevier, 2015)
The (E)-2-acethyl-4-(4-bromophenyldiazenyl) phenol compound was synthesized and analysed by elemental analysis, single-crystal X-ray diffraction (XRD), FT-IR and FT-Raman spectroscopies. Furthermore, vibrational spectra ...
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 ...
Vibrational Spectroscopic Investigation of Some Hofmann-T-d Type Complexes: Ni(1-Phenylpiperazine)(2)M(CN)(4) (M = Cd or Hg)
(Chem Soc Pakistan, 2009)
New Hofmann-T-d type complexes in the form of Ni(PP)(2)M(CN)(4) (where pp = I-Phenylpiperazine and M = Cd or Hg) have been prepared in powder form and their infrared (4000-100 cm(-1)) and Raman (2800-1650 cm(-1)) spectra ...
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 ...