Browsing by Author "Karabacak, Mehmet"

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Comparison of experimental and density functional study on the molecular structure, infrared and Raman spectra and vibrational assignments of 6-chloronicotinic acid

Karabacak, Mehmet; Kurt, Mustafa (PERGAMON-ELSEVIER SCIENCE LTD, 2008)

The experimental and theoretical study on the structures and vibrations of 6-chloronicotinic acid (6-CNA, C(6)H(4)ClNO(2)) are presented. The Fourier transform infrared spectra (4000-50cm(-1)) and the Fourier transform ...
Determination of structural, spectrometric and nonlinear optical features of 2-(4-hydroxyphenylazo)benzoic acid by experimental techniques and quantum chemical calculations

Cinar, Mehmet; Yildiz, Nihat; Karabacak, Mehmet; Kurt, Mustafa (PERGAMON-ELSEVIER SCIENCE LTD, 2013)

The optimized geometrical structure, vibrational and electronic transitions, chemical shifts and nonlinear optical properties of 2-(4-hydroxyphenylazo)benzoic acid (HABA) compound were presented in this study. The ground ...
DFT based computational study on the molecular conformation, NMR chemical shifts and vibrational transitions for N-(2-methylphenyl) methanesulfonamide and N-(3-methylphenyl) methanesulfonamide

Karabacak, Mehmet; Cinar, Mehmet; Kurt, Mustafa (ELSEVIER SCIENCE BV, 2010)

This paper presents a DFT quantum chemical investigation of the molecular conformation, NMR chemical shifts and vibrational transitions of N-(2-methylphenyl)methanesulfonamide and N-(3-methylphenyl)methanesulfonamide ...
Experimental (FT-IR and FT-Raman spectra) and theoretical (ab initio HF, DFT) study of 2-chloro-5-methylaniline

Karabacak, Mehmet; Karagoez, Dilek; Kurt, Mustafa (ELSEVIER SCIENCE BV, 2008)

In this work, the experimental and theoretical vibrational spectra of 2-chloro-5-methylaniline (2C15MA, C7H8NCl) were studied. FF-IR and FT-Raman spectra of 2Cl5MA in the liquid phase were recorded in the region 4000-400 ...
Experimental (FT-IR and FT-Raman spectra) and theoretical (ab initio HF, DFT) study of 2-chloro-5-methylaniline (vol 892, pg 25, 2008)

Karabacak, Mehmet; Karagoez, Dilek; Kurt, Mustafa (ELSEVIER SCIENCE BV, 2009)

…
Experimental (UV, NMR, IR and Raman) and theoretical spectroscopic properties of 2-chloro-6-methylaniline

Karabacak, Mehmet; Kurt, Mustafa; Cinar, Mehmet; Coruh, Ali (TAYLOR & FRANCIS LTD, 2009)

In this work, the experimental and theoretical UV, NMR and vibrational spectra of 2-chloro-6-methylaniline (2-Cl-6-MA, C7H8NCl) were studied. The ultraviolet absorption spectra of compound that dissolved in ethanol were ...
Experimental and theoretical FT-IR and FT-Raman spectroscopic analysis of N1-methyl-2-chloroaniline

Karabacak, Mehmet; Kurt, Mustafa; Atalc, Ahmet (WILEY-BLACKWELL, 2009)

In this work, the experimental and theoretical vibrational spectra of N1-methyl-2-chloroaniline (C7H8NCl) were studied. FT-IR and FT-Raman spectra of the title molecule in the liquid phase were recorded in the region ...
An experimental and theoretical study of molecular structure and vibrational spectra of 2-chloronicotinic acid by density functional theory and ab initio Hartree-Fock calculations

Karabacak, Mehmet; Cinar, Mehmet; Kurt, Mustafa (ELSEVIER SCIENCE BV, 2008)

In this work, the Fourier transform Raman and Fourier transform infrared spectra of 2-chloronicotinic acid (2-CNA) are recorded in the solid phase. The molecular geometry, vibrational frequencies, infrared intensities and ...
Experimental vibrational spectra (Raman, infrared) and DFT calculations on monomeric and dimeric structures of 2-and 6-bromonicotinic acid

Karabacak, Mehmet; Cinar, Mehmet; Ermec, Sahin; Kurt, Mustafa (JOHN WILEY & SONS LTD, 2010)

In this work, the Fourier transform infrared and Raman spectra of 2-bromonicotinic acid and 6-bromonicotinic acid (abbreviated as 2-BrNA and 6-BrNA, C(6)H(4)BrNO(2)) have been recorded in the region 4000-400 and 3500-50 ...
FT-IR, FT-Raman vibrational spectra and molecular structure investigation of 2-chloro-4-methylaniline: A combined experimental and theoretical study

Karabacak, Mehmet; Karagoez, Dilek; Kurt, Mustafa (PERGAMON-ELSEVIER SCIENCE LTD, 2009)

In this work, the experimental and theoretical vibrational spectra of 2-Chloro-4-methylaniline (2Cl4MA, C7H8NCl) were Studied. FT-IR and FT-Raman spectra of 2Cl4MA in the liquid phase have been recorded in the region ...
FT-IR, FT-Raman, NMR spectra, and molecular structure investigation of 2,3-dibromo-N-methylmaleimide: A combined experimental and theoretical study

Karabacak, Mehmet; Coruh, Ali; Kurt, Mustafa (ELSEVIER SCIENCE BV, 2008)

In the present work, the experimental and theoretical vibrational spectra and chemical shifts of 2,3-dibromo-N-methylmaleimide (2,3DBrNMM, C(5)H(3)NO(2)Br(2)) were studied. FT-IR and FT-Raman spectra of 2,3DBrNMM in the ...
FT-IR, FT-Raman, NMR spectra, and molecular structure investigation of 2,3-dibromo-N-methylmaleimide: A combined experimental and theoretical study (vol 892, pg 125, 2008)

Karabacak, Mehmet; Coruh, Ali; Kurt, Mustafa (ELSEVIER SCIENCE BV, 2009)

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FT-IR, UV spectroscopic and DFT quantum chemical study on the molecular conformation, vibrational and electronic transitions of 2-aminoterephthalic acid

Karabacak, Mehmet; Cinar, Mehmet; Unal, Zeliha; Kurt, Mustafa (ELSEVIER SCIENCE BV, 2010)

In this work, the molecular conformation, vibrational and electronic analysis of 2-aminoterephthalic acid are presented for the ground state using FT-IR experimental technique and density functional theory (DFT) employing ...
FT-Raman, FT-IR spectra and DFT calculations on monomeric and dimeric structures of 5-fluoro- and 5-chloro-salicylic acid

Karabacak, Mehmet; Kose, Etem; Kurt, Mustafa (WILEY, 2010)

The experimental and theoretical study on the structures and vibrations of 5-fluoro-salicylic acid and 5-chloro-salicylic acid (5-FSA and 5-ClSA, C7H5FO3 and C7H5ClO3) is presented. The Fourier transform infrared spectra ...
Infrared and Raman spectrum, molecular structure and theoretical calculation of 3,4-dichlorophenylboronic acid

Kurt, Mustafa; Sertbakan, T. Raci; Ozduran, Mustafa; Karabacak, Mehmet (ELSEVIER, 2009)

In this work, the experimental and theoretical study on the structures and vibrations of 3,4-dichlorophenylboronic acid (3,4-dcpba, C6H3B(OH)(2)Cl-2) are presented. The Fourier Transform Infrared spectra (4000-400 cm(-1)) ...
Molecular structure and vibrational assignments of hippuric acid: A detailed density functional theoretical study

Karabacak, Mehmet; Cinar, Mehmet; Kurt, Mustafa (PERGAMON-ELSEVIER SCIENCE LTD, 2009)

In this study, the structural properties of hippuric acid (C(9)H(9)NO(3), HA) were studied using density functional theory (DFT) employing B3LYP exchange correlation. The geometry of the molecule was fully optimized at ...
Molecular structure investigation and spectros copic studies on 2,3-difluorophenylboronic acid: A combined experimental and theoretical analysis

Karabacak, Mehmet; Kose, Etem; Atac, Ahmet; Cipiloglu, M. Ali; Kurt, Mustafa (PERGAMON-ELSEVIER SCIENCE LTD, 2012)

This work presents the characterization of 2,3-difluorophenylboronic acid (abbreviated as 2,3-DFPBA. C6H3B(OH)(2)F-2) by quantum chemical calculations and spectral techniques. The spectroscopic properties were investigated ...
Monomeric and dimeric structures analysis and spectroscopic characterization of 3,5-difluorophenylboronic acid with experimental (FT-IR, FT-Raman, H-1 and C-13 NMR, UV) techniques and quantum chemical calculations

Karabacak, Mehmet; Kose, Etem; Atac, Ahmet; Asiri, Abdullah M.; Kurt, Mustafa (ELSEVIER SCIENCE BV, 2014)

The spectroscopic properties of 3,5-difluorophenylboronic acid (3,5-DFPBA, C6H3F2B(OH)(2)) were investigated by FT-IR, FT-Raman UV-Vis, H-1 and C-13 NMR spectroscopic techniques. FT-IR (4000-400 cm(-1)) and FT-Raman spectra ...
Neural network consistent empirical physical formula construction for density functional theory based nonlinear vibrational absorbance and intensity of 6-choloronicotinic acid molecule

Yildiz, Nihat; Karabacak, Mehmet; Kurt, Mustafa; Akkoyun, Serkan (PERGAMON-ELSEVIER SCIENCE LTD, 2012)

Being directly related to the electric charge distributions in a molecule, the vibrational spectra intensities are both experimentally and theoretically important physical quantities. However, these intensities are inherently ...
Neural network consistent empirical physical formula construction for DFT based nonlinear vibrational spectra intensities of N-(2-methylphenyl) and N-(3-methylphenyl) methanesulfonamides

Yildiz, Nihat; Karabacak, Mehmet; Kurt, Mustafa (ELSEVIER SCIENCE BV, 2011)

Vibrational intensities are both experimentally measured and theoretically estimated important physical quantities which are directly related to distributions of the electric charges in a molecule. In this paper, as a novel ...

Browsing by Author "Karabacak, Mehmet"

Comparison of experimental and density functional study on the molecular structure, infrared and Raman spectra and vibrational assignments of 6-chloronicotinic acid ﻿

Determination of structural, spectrometric and nonlinear optical features of 2-(4-hydroxyphenylazo)benzoic acid by experimental techniques and quantum chemical calculations ﻿

DFT based computational study on the molecular conformation, NMR chemical shifts and vibrational transitions for N-(2-methylphenyl) methanesulfonamide and N-(3-methylphenyl) methanesulfonamide ﻿

Experimental (FT-IR and FT-Raman spectra) and theoretical (ab initio HF, DFT) study of 2-chloro-5-methylaniline ﻿

Experimental (FT-IR and FT-Raman spectra) and theoretical (ab initio HF, DFT) study of 2-chloro-5-methylaniline (vol 892, pg 25, 2008) ﻿

Experimental (UV, NMR, IR and Raman) and theoretical spectroscopic properties of 2-chloro-6-methylaniline ﻿

Experimental and theoretical FT-IR and FT-Raman spectroscopic analysis of N1-methyl-2-chloroaniline ﻿

An experimental and theoretical study of molecular structure and vibrational spectra of 2-chloronicotinic acid by density functional theory and ab initio Hartree-Fock calculations ﻿

Experimental vibrational spectra (Raman, infrared) and DFT calculations on monomeric and dimeric structures of 2-and 6-bromonicotinic acid ﻿

FT-IR, FT-Raman vibrational spectra and molecular structure investigation of 2-chloro-4-methylaniline: A combined experimental and theoretical study ﻿

FT-IR, FT-Raman, NMR spectra, and molecular structure investigation of 2,3-dibromo-N-methylmaleimide: A combined experimental and theoretical study ﻿

FT-IR, FT-Raman, NMR spectra, and molecular structure investigation of 2,3-dibromo-N-methylmaleimide: A combined experimental and theoretical study (vol 892, pg 125, 2008) ﻿

FT-IR, UV spectroscopic and DFT quantum chemical study on the molecular conformation, vibrational and electronic transitions of 2-aminoterephthalic acid ﻿

FT-Raman, FT-IR spectra and DFT calculations on monomeric and dimeric structures of 5-fluoro- and 5-chloro-salicylic acid ﻿

Infrared and Raman spectrum, molecular structure and theoretical calculation of 3,4-dichlorophenylboronic acid ﻿

Molecular structure and vibrational assignments of hippuric acid: A detailed density functional theoretical study ﻿

Molecular structure investigation and spectros copic studies on 2,3-difluorophenylboronic acid: A combined experimental and theoretical analysis ﻿

Monomeric and dimeric structures analysis and spectroscopic characterization of 3,5-difluorophenylboronic acid with experimental (FT-IR, FT-Raman, H-1 and C-13 NMR, UV) techniques and quantum chemical calculations ﻿

Neural network consistent empirical physical formula construction for density functional theory based nonlinear vibrational absorbance and intensity of 6-choloronicotinic acid molecule ﻿

Neural network consistent empirical physical formula construction for DFT based nonlinear vibrational spectra intensities of N-(2-methylphenyl) and N-(3-methylphenyl) methanesulfonamides ﻿

Comparison of experimental and density functional study on the molecular structure, infrared and Raman spectra and vibrational assignments of 6-chloronicotinic acid

Determination of structural, spectrometric and nonlinear optical features of 2-(4-hydroxyphenylazo)benzoic acid by experimental techniques and quantum chemical calculations

DFT based computational study on the molecular conformation, NMR chemical shifts and vibrational transitions for N-(2-methylphenyl) methanesulfonamide and N-(3-methylphenyl) methanesulfonamide

Experimental (FT-IR and FT-Raman spectra) and theoretical (ab initio HF, DFT) study of 2-chloro-5-methylaniline

Experimental (FT-IR and FT-Raman spectra) and theoretical (ab initio HF, DFT) study of 2-chloro-5-methylaniline (vol 892, pg 25, 2008)

Experimental (UV, NMR, IR and Raman) and theoretical spectroscopic properties of 2-chloro-6-methylaniline

Experimental and theoretical FT-IR and FT-Raman spectroscopic analysis of N1-methyl-2-chloroaniline

An experimental and theoretical study of molecular structure and vibrational spectra of 2-chloronicotinic acid by density functional theory and ab initio Hartree-Fock calculations

Experimental vibrational spectra (Raman, infrared) and DFT calculations on monomeric and dimeric structures of 2-and 6-bromonicotinic acid

FT-IR, FT-Raman vibrational spectra and molecular structure investigation of 2-chloro-4-methylaniline: A combined experimental and theoretical study

FT-IR, FT-Raman, NMR spectra, and molecular structure investigation of 2,3-dibromo-N-methylmaleimide: A combined experimental and theoretical study

FT-IR, FT-Raman, NMR spectra, and molecular structure investigation of 2,3-dibromo-N-methylmaleimide: A combined experimental and theoretical study (vol 892, pg 125, 2008)

FT-IR, UV spectroscopic and DFT quantum chemical study on the molecular conformation, vibrational and electronic transitions of 2-aminoterephthalic acid

FT-Raman, FT-IR spectra and DFT calculations on monomeric and dimeric structures of 5-fluoro- and 5-chloro-salicylic acid

Infrared and Raman spectrum, molecular structure and theoretical calculation of 3,4-dichlorophenylboronic acid

Molecular structure and vibrational assignments of hippuric acid: A detailed density functional theoretical study

Molecular structure investigation and spectros copic studies on 2,3-difluorophenylboronic acid: A combined experimental and theoretical analysis

Monomeric and dimeric structures analysis and spectroscopic characterization of 3,5-difluorophenylboronic acid with experimental (FT-IR, FT-Raman, H-1 and C-13 NMR, UV) techniques and quantum chemical calculations

Neural network consistent empirical physical formula construction for density functional theory based nonlinear vibrational absorbance and intensity of 6-choloronicotinic acid molecule

Neural network consistent empirical physical formula construction for DFT based nonlinear vibrational spectra intensities of N-(2-methylphenyl) and N-(3-methylphenyl) methanesulfonamides