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Browsing Fizik / Physics by Subject "Spectroscopy"

Now showing items 1-20 of 30

A theoretical study on 1-(thiophen-2-yl-methyl)-2-(thiophen-2-yl)-1H-benzimidazole

Atalay, Yusuf; Avcı, Davut; Başoğlu, Adil (PERGAMON-ELSEVIER SCIENCE LTD, 2007)

The molecular geometry and vibrational frequencies of 1-(thiophen-2-yl-methyl)-2-(thiophen-2-yl)-1H-benzimidazole (C16H12N2S2) in the ground state has been calculated using the Hartree-Fock (HF) and density functional ...
A theoretical study on N-phenyl-N '-(2-thienylmethylene)hydrazine

Atalay, Yusuf (PERGAMON-ELSEVIER SCIENCE LTD, 2007)

The molecular geometry and vibrational frequencies of N-phenyl-AP-(2-thienyimethylene)hydrazine (C11H10N2S) have been calculated using Hartree-Fock and density functional method (B3LYP) with 6-31G(d) basis set. The optimized ...
An infrared spectroscopic study on a divalent metal salt of p-aminobenzoic acid [ABA(Mg)] tetracyanonickelate

Atalay, Yusuf; Okur, İbrahim; Demir, Zafer (MARCEL DEKKER INC, 2002)

Infrared spectra of MLNi (CN)(4) [M=Mn, Fe, Co, Ni, Zn or Cd and L= Divalent metal of p-Aminobenzoic Acid or ABA (Mg)] are reported. Their structure consists of polymeric layers of [M-Ni(CN)(4)](a) with the divalent metal ...
Calculated on H-1 and C-13 NMR Chemical Shifts of 2,4-Difluorobenzaldehyde Isonicotinoylhydrazone and 2,3-Dichlorobenzaldehyde Isonicotinoylhydrazone with GIAO, IGAIM, and CSGT Models

Avcı, Davut; Atalay, Yusuf; Cömert, Hüseyin (WILEY-HINDAWI, 2009)

The H-1 and C-13 NMR chemical shifts of the 2,4-difluorobenzaldehyde isonicotinoylhydrazone (I) and 2,3-dichlorobenzaidehyde isonicotinoylhydrazone (II) were determined with the help of full spectral analysis. The geometry ...
Copper(II) complex with 6-methylpyridine-2-carboxyclic acid: Experimental and computational study on the XRD, FT-IR and UV-Vis spectra, refractive index, band gap and NLO parameters

Sumeyye Alturk; Avcı, Davut; Başoğlu, Adil; Tamer, Ömer; Atalay, Yusuf; Necmi Dege (PERGAMON-ELSEVIER SCIENCE LTD, 2018)

Crystal structure of the synthesized copper(II) complex with 6-methylpyridine-2-carboxylic acid, [Cu(6-Mepic)(2)center dot H2O], H2O, was determined by XRD, FT-IR and UV-Vis spectroscopic techniques. Furthermore, the ...
Effects of donor-acceptor groups on the structural and electronic properties of 4-(methoxymethyl)-6-methyl-5-nitro-2-oxo-1, 2-dihydropyridine-3-carbonitrile

Hacer Pir Gumus; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (PERGAMON-ELSEVIER SCIENCE LTD, 2014)

Quantum chemical calculations on the geometric parameters, harmonic vibrational wavenumbers and H-1 and C-13 nuclear magnetic resonance (NMR) chemical shifts values of 4-(methoxymethyl)-6-methyl-5-nitro-2-oxo-1,2-dihydro ...
Electric dipole transitions for 3d(6)4s-3d(6)4p in Mn I

Eser, Selda; Özdemir, Leyla; Usta, Betül (PERGAMON-ELSEVIER SCIENCE LTD, 2015)

We have calculated the logarithmic weighted oscillator strengths and transition probabilities (or rates) for 3d(6)4s-3d(6)4p electric dipole transitions in neutral manganese (Mn I, Z=25) by using two configuration interaction ...
Electric dipole transitions for highly excited states in helium-like sulphur

Özdemir, Leyla; Ürer, Güldem; Usta, Betül (PERGAMON-ELSEVIER SCIENCE LTD, 2008)

We have calculated relativistic energies, weighted oscillator strengths and transition probabilities for electric dipole (El) transitions among the terms belonging to 1snl (n <= 9, l <= 3) configurations in helium-like ...
Electric dipole transitions for LaI (Z=57)

Usta, Betül; Özdemir, Leyla (PERGAMON-ELSEVIER SCIENCE LTD, 2008)

Wavelengths, weighted oscillator strengths and transition probabilities for electric dipole (El) transitions for some excited levels in neutral lanthanum (La I, Z = 57) have been calculated using the multiconfiguration ...
Energy levels and strong electric dipole transitions in magnesium-like gold

Günday Konan, Gülay; Özdemir, Leyla; Ürer, Güldem (THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND, 2014)

We have reported the energy levels and strong electric dipole transition parameters such as wavelengths, weighted oscillator strengths and transition rates (or probabilities) in magnesium-like gold (Au67+, Z=79) using ...
Geometry Optimization, Spectral Analysis, Molecular Electrostatic Potential Surface, and Nonlinear Optical Activity of 4-Methyl Anilinium Phenolsulfonate: a DFT Study

Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (SPRINGER, 2015)

The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments as well as H-1 NMR and C-13 NMR chemical shifts of 4-methyl anilinium phenolsulfonate have been investigated using quantum ...
GIAO calculations of chemical shifts in ethene-1,1,2,2-tetrayltetramethylene tetrathiocyanate

Atalay, Yusuf; Avcı, Davut (TAYLOR & FRANCIS INC, 2008)

Geometric optimization and gauge including atomic orbital (GIAO). (1)H and (13)C NMR chemical shift calculations with Hartree-Fock (HF) method and density functional method (B3LYP), using the 6-31G(d) and 6-31 + G(d) basis ...
Molecular structure and vibrational and chemical shift assignments of 3-(2-Hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-(4H)-thione by DFT and ab initio HF calculations

Avcı, Davut; Atalay, Yusuf (PERGAMON-ELSEVIER SCIENCE LTD, 2009)

The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) H-1 and C-13 chemical shift values and several thermodynamic parameters of 3-(2-Hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-(4H)-thione ...
Molecular structure and vibrational assignment of melaminium phthalate by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations

Avcı, Davut; Atalay, Yusuf (PERGAMON-ELSEVIER SCIENCE LTD, 2008)

The molecular geometry, the normal mode frequencies and corresponding vibrational assignment of melaminium phthalate (C3H7N6+center dot C8H5O4-) in the ground state were performed by HF and B3LYP levels of theory using the ...
Molecular structure, IR and NMR spectra of 2,6 distyrylpyridine by density functional theory and ab initio Hartree-Fock calculations

Atalay, Yusuf; Başoğlu, Adil; Avcı, Davut (PERGAMON-ELSEVIER SCIENCE LTD, 2008)

Vibrational frequencies and gauge including atomic orbital (GIAO) C-13 NMR and H-1 NMR chemical shift values of 2,6 distyrylpyridine (C21H17N) in the ground state have been calculated by using the Hartree-Fock (HF) and ...
Molecular structure, vibrational and chemical shift assignments of 8-hydroxy-1-methylquinolinium iodide hydrate by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations

Atalay, Yusuf; Avcı, Davut; Başoğlu, Adil (PERGAMON-ELSEVIER SCIENCE LTD, 2008)

The molecular geometry, the normal mode frequencies and corresponding vibrational assignments, (1)H and (13)C NMR chemical shift values of 8-hydroxy-1-methylquinolinium iodide monohydrate [(C(10)H(10)NO)(+)I(-)H(2)O] in ...
Molecular structure, vibrational spectra, NLO and NBO analysis of bis(8-oxy-1-methylquinolinium) hydroiodide

Avcı, Davut; Atalay, Yusuf (PERGAMON-ELSEVIER SCIENCE LTD, 2012)

In this paper, quantum chemistry calculations of geometric parameters, harmonic vibrational wavenumbers, molecular frontier orbital energies (HOMO and LUMO) and the electronic properties of bis(8-oxy-1-methylquinolinium) ...
Relativistic energies and transition probabilities for some highly excited levels in singly ionized indium

Özdemir, Leyla (PERGAMON-ELSEVIER SCIENCE LTD, 2005)

For some excited levels (n less than or equal to 8), the energies, wavelengths, oscillator strengths and transition probabilities calculations in singly ionized indium have been calculated within the framework of ...
Spectroscopic characterization, X-ray structure, antimicrobial activity and DFT calculations of novel dipicolinate copper(II) complex with 2,6-pyridinedimethanol

Tamer, Ömer; Bünyamin Sarıboğa; İbrahim Uçar; Orhan Büyükgüngör (PERGAMON-ELSEVIER SCIENCE LTD, 2011)

Novel dipicolinate complex of copper(II) ion, [Cu(dmp)(dpc)]center dot 0.8H(2)O [dmp: 2,6-pyridinedimethanol; dpc: dipicolinate or pyridine-2,6-dicarboxylate], has been prepared and fully characterized by single crystal ...
Synthesis, structural and spectroscopic evaluations and nonlinear optical properties of 3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioic O-acid

Tamer, Ömer; Necmi Dege; Avcı, Davut; Atalay, Yusuf; Ilhan Ozer Ilhan; Mehmet Cadir (PERGAMON-ELSEVIER SCIENCE LTD, 2015)

In this study, we report a combined experimental and theoretical study on 3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioic 0-acid (C18H18N2O3S) molecule. The compound crystallizes in the trigonal space group ...