Konu "Dft" için Bitki, İlaç ve Bilimsel Araştırmalar Merkezi listeleme
Toplam kayıt 11, listelenen: 1-11
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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) ... -
DFT, FT-Raman, FT-IR, liquid and solid state NMR studies of 2,6-dimethoxyphenylboronic acid
(Elsevier Science BV, 2010)Possible stable forms and molecular structures of 2,6-dimethoxyphenylboronic acid (2,6-dmpba) were studied experimentally and theoretically using FT-IR, Raman, liquid-solid state NMR and XRD spectroscopic methods. FT-IR ... -
DFT, FT-Raman, FT-IR, solution and solid state NMR studies of 2,4-dimethoxyphenylboronic acid
(Elsevier France-Editions Scientifiques Medicales Elsevier, 2011)The possible stable forms and molecular structures of 2,4-dimethoxyphenylboronic acid (2,4-dmpba) have been experimentally and theoretically studied using FT-IR. Raman and solution and solid state NMR spectroscopic methods. ... -
Experimental and Theoretical Nmr Study of 4-(1-Pyrrolidinyl)Piperidine
(Chem Soc Ethiopia, 2011)The possible stable forms and molecular structure of 4-(1-pyrrolidinyl)piperidine (4-pypp) have been studied experimentally and theoretically using nuclear magnetic resonance (NMR) spectroscopy. H-1, C-13, N-15, DEPT, COSY ... -
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) ... -
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 and conformational studies of 1-(4-pyridyl)piperazine
(Walter De Gruyter GMBH, 2010)Possible stable conformers of the 1-(4-pyridyl)piperazine (1-4pypp) molecule were experimentally and theoretically studied by FT-IR and Raman spectroscopy. FT-IR and Raman spectra were recorded in the region of 4000-200 ... -
Vibrational spectroscopic investigation and conformational analysis of 1-cyclohexylpiperazine
(Elsevier Science BV, 2010)The possible stable conformers of 1-cyclohexylpiperazine (1-chpp) molecule were experimentally and theoretically studied by FT-IR and Raman spectroscopy in the region of 4000-200 cm(-1). The optimized geometric structures ... -
Vibrational Spectroscopic Investigation and Conformational Analysis of 1-Pentylamine: a Comparative Density Functional Study
(World Scientific Publ Co Pte LTD, 2010)The possible stable conformers of 1-pentylamine (1-pa) molecule were experimentally and theoretically studied by FT-IR and Raman spectroscopy in the region of 4000-400 cm(-1). The optimized geometric structures concerning ...