Konu "Dft" için PubMed İndeksli Yayınlar Koleksiyonu listeleme
Toplam kayıt 14, listelenen: 1-14
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4-Mercaptophenylboronic acid: Conformation, FT-IR, Raman, OH stretching and theoretical studies
(Pergamon-Elsevier Science LTD, 2015)4-Mercaptophenylboronic acid (4-mpba, C6H7BO2S) was investigated experimentally by vibrational spectroscopy. The molecular structure and spectroscopic parameters were studied by computational methods. The molecular dimer ... -
Complete experimental and theoretical proton and carbon nuclear magnetic resonance spectral assignments, molecular structure and conformational study of 1-cyclohexylpiperazine and 1-(4-pyridyl)piperazine
(John Wiley & Sons LTD, 2010)The possible stable forms and molecular structures of 1-cyclohexylpiperazine (1-chpp) and 1-(4-pyridyl)piperazine (1-4pypp) molecules have been studied experimentally and theoretically using nuclear magnetic resonance(NMR) ... -
Conformation and NH stretching of 1,1-dihalogenoheptan-1-amines[CH3(CH2)(5)CX2NH2; X = F, Cl or Br]: Halogen and solvent effects
(Pergamon-Elsevier Science LTD, 2015)The effects of halogen and solvent on the conformation and NH stretching of 1,1-dihalogeno-heptan-1amines [CH3(CH2)(5)CX2NH2: X = F, Cl or Br] were investigated using the density functional theory method. The functional ... -
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 ... -
DFT, FT-IR and Raman investigations of 1-pyrrolidino-1-cyclopentene
(Pergamon-Elsevier Science LTD, 2013)FT-IR and Raman spectra of 1-pyrrolidino-1-cyclopentene (1py1cp) were experimentally reported in the region of 4000-10 cm(-1) and 4000-100 cm(-1), respectively. The optimized geometric parameters, normal mode frequencies ... -
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, ... -
Experimental and theoretical NMR study of 4-(3-cyclohexen-1-yl)pyridine
(Pergamon-Elsevier Science LTD, 2008)H-1, C-13, DEPT, COSY, NOESY and HETCOR NMR spectra of 4-(3-cyclohexen-1-yl)pyridine (4-Chpy) have been reported for the first time. H-1 and C-13 NMR chemical shifts of 4-Chpy (C11H13N) have been calculated by means of the ... -
FT-IR and NMR investigation of 1-phenylpiperazine: A combined experimental and theoretical study
(Pergamon-Elsevier Science LTD, 2007)FF-IR and H-1, C-13, DEPT, COSY, NOESY, HETCOR, INADEQUATE NMR spectra of 1-phenylpiperazine (pp) have been reported for the first time except for its H-1 NMR spectrum. The vibrational frequencies and H-1, C-13 NMR chemical ... -
FT-IR and NMR investigation of 2-(1-cyclohexenyl)ethylamine: A combined experimental and theoretical study
(Pergamon-Elsevier Science LTD, 2007)FT-IR and H-1, C-13, DEPT, HETCOR, COSY, and NOESY NMR spectra of 2-(1-cyclohexenyl)ethylamine (CyHEA) have been reported for the first time. The vibrational frequencies and H-1, C-13 NMR chemical shifts of CyHEA (C8H15N) ... -
FT-IR and Raman spectroscopic and quantum chemical investigations of some metal halide complexes of 1-phenylpiperazine
(Pergamon-Elsevier Science LTD, 2012)New metal halide complexes in the form of M(pp)(2)Cl-2 (where pp = 1-phenylpiperazine and M = Pd or Hg) have been prepared for the first time and their FT-IR and FT-Raman spectra are reported in the region of 4000-10 cm(-1) ... -
H-1, C-13, N-15 NMR and (n)J(C, H) coupling constants investigation of 3-piperidino-propylamine: A combined experimental and theoretical study
(Pergamon-Elsevier Science LTD, 2008)Proton coupled and decoupled C-13, H-1, N-15, DEPT, COSY, HETCOR and INADEQUATE NMR spectra of 3-piperidino-propylamine (3-pipa) have been reported for the first time. In order to provide a precise structural elucidation, ... -
Structural changes in a Schiff base molecular assembly initiated by scanning tunneling microscopy tip
(IOP Publishing LTD, 2016)We report the controlled self-organization and switching of newly designed Schiff base (E)-4-((4-(phenylethynyl) benzylidene) amino) benzenethiol (EPBB) molecules on a Au (111) surface at room temperature. Scanning tunneling ... -
Vibrational spectroscopic investigation and conformational analysis of 1-heptylamine: A comparative density functional study
(Pergamon-Elsevier Science LTD, 2013)FT-IR and Raman spectra of 1-heptylamine (1-ha) have been recorded in the region of 4000-10 cm(-1) and 4000-50 cm(-1), respectively. The conformational analysis, optimized geometric parameters, normal mode frequencies and ... -
Vibrational spectroscopic investigation of 1-pyrrolidino-1-cyclohexene: A comparative density functional study
(Pergamon-Elsevier Science LTD, 2013)Infrared and Raman spectra of 1-pyrrolidino-1-cyclohexene (1 pych) have experimentally been reported in the region of 4000-100 cm(-1). The conformational analysis, optimized geometric parameters, normal mode frequencies ...