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Toplam kayıt 63, listelenen: 1-10
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 ...
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 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 ...
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 ...