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Dive into the research topics where M.T. Gulluoglu is active.

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Featured researches published by M.T. Gulluoglu.


Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2010

Structural conformations and vibrational spectral study of chloroflavone with density functional theoretical simulations.

Y. Erdogdu; O. Unsalan; D. Sajan; M.T. Gulluoglu

NIR-FT Raman and FT-IR spectra of 6-chloroflavone were recorded and analyzed. The vibrational wavenumber of the compound have been computed using B3LYP/6-31++G(d,p) level to derive the equilibrium geometry, conformational stability, molecular orbital energies and vibrational wavenumbers. The carbonyl stretching vibrations have been lowered due to conjugation and hydrogen bonding in the molecules. The assignment of fundamental vibrations agrees well with the calculated wavenumbers.


Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2015

Synthesis, characterization and theoretical studies of 5-(benzylthio)-1-cylopentyl-1H-tetrazole.

Semran Saglam; Ali Dişli; Y. Erdogdu; M.K. Marchewka; N. Kanagathara; B. Bay; M.T. Gulluoglu

In this study, 5-(benzylthio)-1-cylopentyl-1H-tetrazole (5B1C1HT) have been synthesized. Boiling points of the obtained compound have been determined and it has been characterized by FT-IR, (1)H NMR, (13)C-APT and LC-MS spectroscopy techniques. The FT-IR, (1)H NMR and (13)C-APT spectral measurements of the 5B1C1HT compound and complete assignment of the vibrational bands observed in spectra has been discussed. The spectra were interpreted with the aid of normal coordinate analysis following full structure optimization and force field calculations based on Density Functional Theory (DFT) at 6-311++G(**), cc-pVDZ and cc-pVTZ basis sets. The optimized geometry with 6-311++G(**) basis sets were used to determine the total energy distribution, harmonic vibrational frequencies, IR intensities.


Molecular Simulation | 2012

Vibrational (FT-IR and FT-Raman) spectral investigations of 7-aminoflavone with density functional theoretical simulations

Y. Erdogdu; Ö. Dereli; D. Sajan; Lynnette Joseph; O. Unsalan; M.T. Gulluoglu

FT-Raman and FT-IR spectra of the 7-aminoflavone have been recorded and analysed. The detailed interpretation of the vibrational spectra has been carried out with the aid of normal coordinate analysis following the scaled quantum mechanical force field methodology. The various intramolecular interactions that are responsible for stabilisation of the molecule were revealed by natural bond orbital analysis. The obtained vibrational wavenumbers and optimised geometric parameters were observed to be in good agreement with the experimental data. The carbonyl stretching vibrations have been lowered due to conjugation and hydrogen bonding in the molecules.


Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2015

An investigations on the molecular structure, FT-IR, FT-Raman and NMR spectra of 1-(p-tolylsulfonyl) pyrrole by theoretical and experimental approach

Y. Erdogdu; Semran Saglam; M.T. Gulluoglu

Fourier-Transform-Infrared, Fourier-Transform-Raman and Nuclear Magnetic Rezonans spectra of 1-(p-tolylsulfonyl) pyrrole molecule have been recorded. In the powder form, vibrational spectra of 1-(p-tolylsulfonyl) pyrrol molecule were investigated in the region 4000-400 cm(-1) and 3500-50 cm(-1), respectively. The conformational analysis, geometrical structure, molecular electrostatic potential map, HOMO-LUMO and vibrational spectroscopic properties of the isolated 1-(p-tolylsulfonyl) pyrrole molecule have also been carried out at the Molecular Mechanic and Density Functional Theory approaches. Density Functional Theory results have been associated with Scaled Quantum Mechanics Force Field for fitting between the theoretical and the experimental frequencies.


Optics and Spectroscopy | 2014

Molecular structure and vibrational spectra of alpha-benzoinoxime by density functional method

Ö. Dereli; Y. Erdogdu; M.T. Gulluoglu; N. Sundaraganesan; Ercan Türkkan; Ulku Sayin; Ayhan Özmen

In the present study, an exhaustive conformational search of the Alpha-benzoinoxime has been performed. The FT-IR spectrum of this compound was recorded in the region 4000–400 cm−1. The FT-Raman spectrum was also recorded in the region 3500–50 cm−1. Vibrational frequences of the title compound were calculated by B3LYP method using 6–311++G(d, p) basis set. The calculated vibrational frequences were analysed and compared with experimental results.


Journal of Molecular Structure | 2011

DFT, FT-Raman, FT-IR and FT-NMR studies of 4-phenylimidazole

M.T. Gulluoglu; Y. Erdogdu; J. Karpagam; N. Sundaraganesan; Şenay Yurdakul


Journal of Molecular Structure | 2012

Vibrational spectral and quantum chemical investigations of tert-butyl-hydroquinone

Ö. Dereli; Y. Erdogdu; M.T. Gulluoglu; Ercan Türkkan; Ayhan Özmen; N. Sundaraganesan


Journal of Molecular Structure | 2013

Molecular structure and vibrational spectra of 7-Ethoxycoumarin by density functional method

E. Karakaş Sarıkaya; Ö. Dereli; Y. Erdogdu; M.T. Gulluoglu


Journal of Molecular Structure | 2012

Study on molecular structure and vibrational spectra of (triphenylphosphoranylidene) acetaldehyde using DFT: A combined experimental and quantum chemical approach

Ö. Dereli; Y. Erdogdu; M.T. Gulluoglu


Journal of Molecular Structure | 2011

FT-IR, FT-Raman spectra and scaled quantum mechanical study of 4-amino-1-benzylpiperidine

S. Chandra; H. Saleem; Y. Erdogdu; S. Subashchandrabose; Akhil R. Krishnan; M.T. Gulluoglu

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D. Sajan

Bishop Moore College

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