Browsing by Author "Akalın, Elif"
Now showing items 1-20 of 22
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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 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 Isoniazid Onto Sepiolite-Palygorskite Group Of Clays: An IR Study
(Pergamon-Elsevier Science Ltd, The Boulevard, Langford Lane, Kidlington, Oxford Ox5 1Gb, England, 2010-04)The adsorption of isoniazid (INH) on sepiolite, loughlinite (natural Na-sepiolite) and palygorskite from Anatolia was investigated by FT-IR spectroscopy. Experimental results indicated that INH molecules, adsorbed on ... -
Calculation and analysis of IR spectrum of 2-aminopyridine
(Elsevier, 1999-05-25)Normal coordinate analysis of 2-aminopyridine (2AP) and ND2-pyridine have been performed in valance force field approximation. 2AP was taken as planar because of the low barrier to amino group inversion. The IR absorption ... -
Excitation energy-dependent nature of Raman scattering spectrum in GaInNAs/GaAs quantum well structures
(Springer, 233 Spring St, New York, Ny 10013 Usa, 2012-11-28)The excitation energy-dependent nature of Raman scattering spectrum, vibration, electronic or both, has been studied using different excitation sources on as-grown and annealed n- and p-type modulation-doped Ga1 -aEuro ... -
Experimental and theoretical study of the vibrational spectra of paraphenylenediamine transition metal (II) complexes
(Elsevier, 2001-05-28)The effect of coordination of p-phenylenediamine molecule (PPD) to a transition metal has been investigated by making use of the normal coordinate analysis. The reliable force field of coordinated PPD have been determined ... -
Experimental And Theoretical Vibrational Spectroscopic Investigation Of Zn(II) Halide Complexes Of 3-Aminopyridine And 3-Chloropyridine
(Elsevier Science Bv, Po Box 211, 1000 Ae Amsterdam, Netherlands, 2011-05-03)The aim of this study is to analyse the influence of the formation of metal-ligand bond through the ring nitrogen on the vibrational wavenumbers of pyridine derivatives, depending on the electron releasing (NH2) or electron ... -
Force field and IR intensity calculations of aniline and transition metal(II) aniline complexes
(Elsevier, 1999-05-25)A complete interpretation of the vibrational spectrum of aniline was carried out on the basis of normal coordinate analysis. The reliable force field and electro-optical parameters of aniline was determined by refinement ... -
FT-IR and Raman Spectroscopic And DFT Theoretical Investigations On Zn(II) Halide Complexes Of 2-Aminopyrimidine
(Elsevier Science Bv, Po Box 211, 1000 Ae Amsterdam, Netherlands, 2010-03-26)In this study the vibrational spectra of monomeric Zn(L)(2)X(2) (X = Cl and Br; L = C(4)H(5)N(3) = 2APM, 2-aminopyrimidine) compounds are reported and discussed. Full assignment of the spectra is presented and the analysis ... -
Infrared and Raman spectroscopic study of 4-aminopyrimidine tetracyanonickelate complexes
(ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, 2007-05-27)4-Aminopyrimidine tetracyanonickelate, M(4APM)(2)Ni(CN)(4) {where M = Mn, Co, Ni, Zn or Cd; 4APM = 4-aminopyrimidine}, coordination polymer compounds have been prepared for the first time and their FT-IR (400-4000 cm(-1)) ... -
Interaction Of Isoniazid With Al(OH)(3): A DFT Study
(Asian Journal Of Chemistry, 11/100 Rajendra Nagar, Sector 3,, Sahibabad 201 005, Ghaziabad, india, 2010-05)The harmonic and anharmonic vibrational wavenumbers of isoniazid (INH) interacting with Al(OH), through the ring nitrogen have been calculated by using the density functional theory (DFT) method with Becke3Lyp functional ... -
Investigation of Adsorption of 5-Fluorouracil and 5-Bromouracil onto Sepiolite and Loughlinite: An IR Spectroscopic Study
(Asian Journal Of Chemistry, 11/100 Rajendra Nagar, Sector 3,, Sahibabad 201 005, Ghaziabad, India, 2014-08)The adsorption of 5-fluorouracil (5FU) and 5-bromouracil (5BrU) by sepiolite and loughlinite (natural Na-sepiolite) has been investigated using FT-IR spectrometry. The spectroscopic results indicate that 5-halogenouracils ... -
New Ring-Like Models and ab Initio DFT Study of the Medium-Range Structures, Energy and Electronic Properties of GeSe2 Glass
(Taylor & Francis Ltd, 4 Park Square, Milton Park, Abingdon Ox14 4Rn, Oxon, England, 2013-07-01)Ab initio DFT calculations were performed on GenSem nanoclusters (n=2, 3, 5, 6, 12; m=6-9, 14, 16, 30) that represent the local structure of GeSe2 glass and on some defect' GenSem clusters that are thought to be related ... -
Structure and Vibrational Spectra of Benzidine
(Elsevier, 2003-06-01)The geometry and vibrational spectrum of benzidine have been computed by ab initio calculations using the DFT/B3LYP method with 6-31+G(d,p) basis set. In the most stable geometry, the dihedral angle between the two phenyl ... -
Theoretical study of IR spectra of paraphenylenediamine
(Elsevier, 2000-02)Normal coordinate analysis of the paraphenylenediamine (1,4-diaminobenzene, PPD) molecule has been carried out and complete interpretation of the vibrational spectrum is given for both trans and cis isomers. The reliable ... -
Vibrational Analysis of Free and Hydrogen Bonded Complexes of Nicotinamide and Picolinamide
(Elsevier, 2006-11-24)Harmonic and anharmonic vibrations of free nicotinamide (NIA) and picolinamide (PIA) molecules together with their hydrogen bonded complexes H2O–NIA and H2O–PIA have been studied by means of density functional method. The ... -
Vibrational analysis of isonicotinamide
(Elsevier, 2005-06-03)The FT-IR and FT-Raman spectra of isonicotinamide (in solid phase) have been recorded in the regions 4000–400 and 4000–70 cm−1, respectively. The geometry optimizations and vibrational spectrum calculations of isonicotinamide ...
