Browsing by Author "Akyüz, Sevim"
Now showing items 1-20 of 217
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4 4 Bipyridyl Vibrational Assignments and Force Field
(Elsevier, 1995-04)A normal coordinate analysis of 4,4′-bipyridyl (4,4′-bipy) is carried out to establish consistent vibrational assignment and to determine a Urey-Bradley force field. The potential energy distribution of 4,4′-bipy is ... -
A Conformational Analysis and Vibrational Spectroscopic Investigation on 1,2-bis(o-carboxyphenoxy) Ethane Molecule
(Elsevier Science Bv, Po Box 211, 1000 Ae Amsterdam, Netherlands, 2012-01)The minima on the potential energy surface of 1,2-bis(o-carboxyphenoxy)ethane (CPE) molecule in its electronic ground state were searched by a molecular dynamics simulation performed with MM2 force field. For each of the ... -
A Fourier-transform infrared and laser-Raman spectroscopic investigation of 4,4′-bipyridyl-transition metal(II) tetracyanonickelate clathrates
(1996-03)The FT-IR and Raman spectra are reported of M(4,4-bipyridyl)Ni(CN)4nG (where M = Mn, Fe, Co, Cu or Zn and G = benzene or aniline;n = 0–2) clathrates. The host structure consists of a three-dimensional rigid lattice formed ... -
A Molecular Mechanics Conformational Study of Peptide T
(Elsevier, 1997-01-20)Conformational behaviour of peptide T, a competitor of the human immuno-deficiency virus in the binding to human T cells, was investigated by theoretical conformational analysis. Two types of conformations are found to be ... -
A theoretical vibrational spectroscopic investigation on free Ethyl 2- and 3-aminobenzoate molecules
(Elsevier, 2007-05-27)The possible stable conformers of free Ethyl 2- and 3-aminobenzoate molecules were searched via subsequent single point energy calculations carried out at semi-empirical PM3 theory level. The final equilibrium geometrical ... -
A theoretical vibrational spectroscopic study with density functional theory and force field refinement calculation methods on free 4-aminopyrimidine molecule
(Elsevier, 2005-06-03)A detailed investigation of the geometric structure, force field, electro-optical parameters, relative IR intensities and harmonic vibrational wavenumbers of free 4-aminopyrimidine molecule (4APM) in the electronically ... -
A vibrational spectroscopic investigation on benzocaine molecule
(ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, 2008-11-20)The stable conformers of free benzocaine molecule in electronic ground state were searched by means of successive single point energy calculations carried out at B3LYP/3-21G level of theory. The obtained calculation results ... -
A Vibrational Spectroscopic Study of Hofmann Type Complexes of 3 and 4 Methyl Pyridines
(Elsevier, 1994-02-10)The FT-IR and Raman spectra of eight new Hofmann-type complexes of 3- and 4-methylpyridine, ML2Ni(CN)4 (M = Mn, Fe, Co or Zn; L = 3- or 4-methylpyridine) are reported. The structure consists of corrugated polymeric layers ... -
A Vibrational Spectroscopic Study of the Adsorption of 4 4 Bipyridiyl by Smectite Group Clay Minerals From Anatolia Turkey
(Kluwer Academic Publishers, 1993-06)The adsorption of 4,4′-bipyridyl by natural sepiolite and smectite group clay minerals (bentonite, hectorite and saponite) from Anatolia (Turkey) has been studied using vibrational spectroscopy. Investigation of Fourier-transform ... -
A Vibrational Spectroscopic Study of Transition Metal Tetracyanonickel Complexes of 2 Chloropyridine and 2 Bromopyridine
(Taylor and Francis Online, 1996)The FT-IR and Raman spectra of eight new complexes of formula ML2Ni(CN)4 (where M = Mn, Fe, Co, Ni, Cu or Cd and L = 2-chloropyridine; M = Ni or Cd and L = 2-bromopyridine) are reported. The spectroscopic results indicate ... -
A vibrational spectroscopy study on 3-aminophenylacetic acid by DFT calculations
(Pergamon-Elsevier Science Ltd, The Boulevard, Langford Lane, Kidlington, Oxford Ox5 1Gb, England, 2015-08-05)In this study, in which the group vibrations of 3-aminophenylacetic acid were investigated by electronic structure calculations based on Density Functional Theory (DFT), the possible stable conformers of the molecule were ... -
A Vibrational Spectroscopy Study on Anserine and Its Aqueous Solutions
(Pergamon-Elsevier Science Ltd, The Boulevard, Langford Lane, Kidlington, Oxford Ox5 1Gb, England, 2015-10-05)In this study based on vibrational spectroscopic measurements and Density Functional Theory (OFF), we aimed for a reliable interpretation of the IR and Raman spectra recorded for anserine in the solid phase and water (H2O) ... -
Ab Initio and Raman Study of Medium Range Ordering in GeSe2 Glass
(Elsevier Science Bv, Po Box 211, 1000 Ae Amsterdam, Netherlands, 2013-08-01)High resolution Raman spectra of GeSe2 glass were measured and fitted using individual Gaussian components. The structural origin of the components were interpreted using the results of ab initio density functional theory ... -
Adsorption and interaction of 2-aminopyridine with loughlinite (Na-sepiolite) from Anatolia
(ASIAN JOURNAL OF CHEMISTRY, 11/100 RAJENDRA NAGAR, SECTOR 3,, SAHIBABAD 201 005, GHAZIABAD, INDIA, 2008-06)FT-IR spectroscopy has been used to characterize adsorption and interaction of 2-aminopyridine by loughlinite, which belongs to palygorskite-sepiolite group of phyllosilicates class of clay minerals. The spectroscopic ... -
Adsorption and Interaction of 5-fluorouracil with Montmorillonite and Saponite by FT-IR Spectroscopy
(ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, 2007-05-27)Adsorption of 5-fluorouracil (5-FU) on montmorillonite and saponite has been investigated using FT-IR spectrometry. The intercalation of 5-FU within montmorillonite or saponite has been shown by X-ray diffraction to increase ... -
Adsorption of 2 2 Bipyridyl onto Sepiolite Attapulgite and Smectite Group Clay Minerals from Anatolia FT IR and FT Raman Spectra of Surface and Intercalated Species
(Kluwer Academic Publishers, 1994-06)The adsorption of 2,2′-bipyridyl by natural sepiolite, attapulgite, hectorite, saponite and natural and ion exchanged (Mn, Fe, Co, Ni, Cu, Zn or Sn) bentonites has been investigated by FT-IR and FT-Raman spectroscopy. ... -
Adsorption Of 3-And 4-Aminopyridine On Loughlinite-An IR Spectroscopic Study
(Elsevier Science Bv, Po Box 211, 1000 Ae Amsterdam, Netherlands, 2010-05-26)In this study adsorption of 3- and 4-aminopyridine on loughlinite (Na-sepiolite) have been investigated by FT-IR spectroscopy. Spectroscopic results indicate that sorbed aminopyridine molecules onto loughlinite are coordinated ...
