Browsing by Author "Kurt, M."
Now showing items 1-20 of 37
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Ab initio/DFT calculations of tert-butyl ammonium salt of O,O '-dibornyl dithiophosphate
Kart, H. H.; Kart, S. Ozdemir; Karakus, M.; Kurt, M. (PERGAMON-ELSEVIER SCIENCE LTD, 2014)O,O'-dibornyl dithiophosphate has been synthesized by the reaction of P2S5 and borneol in toluene. Fourier Transform Infrared spectra (FT-IR) of the title compound are measured. The molecular geometry, vibrational frequencies, ... -
DFT calculations and experimental FT-IR, FT-Raman, NMR, UV-Vis spectral studies of 3-fluorophenylboronic acid
Karabacak, M.; Kose, E.; Sas, E. B.; Kurt, M.; Asiri, A. M.; Atac, A. (PERGAMON-ELSEVIER SCIENCE LTD, 2015)The spectroscopic (FT-IR, FT-Raman, H-1 and C-13 NMR, UV-Vis), structural, electronic and thermodynamical properties of 3-fluorophenylboronic acid (C6H4FB(OH)(2)), 3FPBA) were submitted by using both experimental techniques ... -
DFT simulations and vibrational spectra of 4-chloro and 4-bromophenylboronic acid molecules
Kurt, M. (WILEY-BLACKWELL, 2009)The experimental and theoretical vibrational spectra of 4-chloro- and 4-bromophenylboronic acids (abbreviated as 4Clpba and 4Brpba) were studied. The Fourier transform Raman and Fourier transform infrared (FTIR) spectra ... -
Electrical Characterization of Interdigitated Humidity Sensors Based on CNT Modified Calixarene Molecules
Ozbek, C.; Culcular, E.; Okur, S.; Yilmaz, M.; Kurt, M. (POLISH ACAD SCIENCES INST PHYSICS, 2013)In this study, we report on the optimization and characterization of chloroform soluble calix[4]arene derivative as a humidity sensor based on electrical properties. Due to the fact that calix[4]arene molecules are ... -
Experimental (FT-IR, FT-Raman, UV-Vis, H-1 and C-13 NMR) and computational (density functional theory) studies on 3-bromophenylboronic acid
Karabacak, M.; Kose, E.; Atac, A.; Sas, E. B.; Asiri, A. M.; Kurt, M. (ELSEVIER SCIENCE BV, 2014)Structurally, boronic acids are trivalent boron-containing organic compounds that possess one alkyl substituent (i.e., C-Br bond) and two hydroxyl groups to fill the remaining valences on the boron atom. We studied ... -
Experimental and theoretical analysis of 2-amino 1-methyl benzimidazole molecule based on DFT
Sas, E. B.; Cevik, M.; Kurt, M. (ELSEVIER SCIENCE BV, 2017)In this work were shown spectroscopic properties, molecular structure and electronic properties of 2 amino 1 methyl benzimidazole molecule. The theoretical calculations in the title molecule were performed with density ... -
Experimental and theoretical FTIR and FT-Raman spectroscopic analysis of 1-pyrenecarboxylic acid
Karabacak, M.; Cinar, M.; Kurt, M.; Babu, P. Chinna; Sundaraganesan, N. (PERGAMON-ELSEVIER SCIENCE LTD, 2013)The title molecule 1-pyrenecarboxylic acid (1PCA) has been characterized by FTIR, FT-Raman, NMR and UV-Vis spectral analyses. The molecular geometry, harmonic vibrational modes, the corresponding wavenumbers and IR intensities ... -
An experimental and theoretical study of molecular structure and vibrational spectra of 3-and 4-pyridineboronic acid molecules by density functional theory calculations
Kurt, M.; Sertbakan, T. R.; Ozduran, M. (PERGAMON-ELSEVIER SCIENCE LTD, 2008)The experimental and theoretical vibrational spectra of 3- and 4-pyridineboronic acids (abbreviated as p3 and p4) were studied. The Fourier transform Raman and Fourier transform infrared spectra of p3 and p4 molecules were ... -
FT-IR and FT-Raman spectra, vibrational assignments, NBO analysis and DFT calculations of 2-amino-4-chlorobenzonitrile
Sudha, S.; Sundaraganesan, N.; Kurt, M.; Cinar, M.; Karabacak, M. (ELSEVIER SCIENCE BV, 2011)In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra and NBC analysis of 2-amino-4-chlorobenzonitrile (2A4CBN). The FT-IR (400-4000 cm(-1)) and FT-Raman spectra ... -
FT-IR, FT-Raman, ab initio and DFT structural and vibrational frequency analysis of 6-aminopenicillanic acid
Swaminathan, J.; Ramalingam, M.; Sethuraman, V.; Sundaraganesan, N.; Sebastian, S.; Kurt, M. (PERGAMON-ELSEVIER SCIENCE LTD, 2010)Quantum mechanical calculations of energies, geometries and vibrational wavenumbers of 6-aminopenicillanic acid were carried Out by using ab initio HF and density functional theory (DFT/B3LYP) methods with 6-311 G(d,p) ... -
FT-IR, FT-Raman, dispersive Raman, NMR spectroscopic studies and NBO analysis of 2-Bromo-1H-Benzimidazol by density functional method
Sas, E. B.; Kurt, M.; Karabacak, M.; Poiyamozhi, A.; Sundaraganesan, N. (ELSEVIER, 2015)In this study, geometrical optimization, FT-IR (4000-400 cm(-1)), FT-Raman (4000-40 cm(-1)), dispersive Raman (4000-40 cm-1) spectroscopic analysis, electronic structure and H-1 and C-13 nuclear magnetic resonance (NMR) ... -
FT-IR, FT-Raman, NMR and UV-Vis spectra and DFT calculations of 5-bromo-2-ethoxyphenylboronic acid (monomer and dimer structures)
Sas, E. B.; Kose, E.; Kurt, M.; Karabacak, M. (PERGAMON-ELSEVIER SCIENCE LTD, 2015)In this study, the Fourier Transform Infrared (FT-IR) and Fourier Transform Raman (FT-Raman) spectra of 5-bromo-2-ethoxyphenylboronic acid (5Br2EPBA) are recorded in the solid phase in the region 4000400 cm(-1) and 3500-10 ... -
FT-IR, FT-Raman, NMR and UV-vis spectra, vibrational assignments and DFT calculations of 4-butyl benzoic acid
Karabacak, M.; Cinar, Z.; Kurt, M.; Sudha, S.; Sundaraganesan, N. (PERGAMON-ELSEVIER SCIENCE LTD, 2012)The solid phase FTIR and FT-Raman spectra of 4-butyl benzoic acid (4-BBA) have been recorded in the regions 400-4000 and 50-4000 cm(-1), respectively. The spectra were interpreted in terms of fundamentals modes, combination ... -
FT-IR, FT-Raman, NMR spectra and DFT calculations on 4-chloro-N-methylaniline
Rani, A. Usha; Sundaraganesan, N.; Kurt, M.; Cinar, M.; Karabacak, M. (PERGAMON-ELSEVIER SCIENCE LTD, 2010)In this work, the vibrational spectral analysis was carried out by using FT-IR and FT-Raman spectroscopy in the range 400-4000 and 50-3500 cm(-1) respectively, for the title molecule. The structural and spectroscopic data ... -
The infrared, Raman, NMR and UV spectra, ab initio calculations and spectral assignments of 2-amino-4-chloro-6-methoxypyrimidine
Cinar, Z.; Karabacak, M.; Cinar, M.; Kurt, M.; Babu, P. Chinna; Sundaraganesan, N. (PERGAMON-ELSEVIER SCIENCE LTD, 2013)The 2-amino-4-chloro-6-methoxypyrimidine abbreviated as ACMP have been investigated by both the experimental and theoretical methods; through this work we provide the essential fact about the structural and vibrational ... -
Molecular structure, anharmonic vibrational frequencies and NBO analysis of naphthalene acetic acid by density functional theory calculations
Kavitha, E.; Sundaraganesan, N.; Sebastian, S.; Kurt, M. (PERGAMON-ELSEVIER SCIENCE LTD, 2010)In this work, we report anharmonic vibrational frequencies, molecular structure, NBO and HOMO, LUMO analysis of naphthalene acetic acid (NAA). The optimized geometric bond lengths and bond angles obtained by computation ... -
Molecular structure, spectroscopic (FTIR, FTIR gas phase, FT-Raman) first-order hyperpolarizability and HOMO-LUMO analysis of 4-methoxy-2-methyl benzoic acid
Meganathan, C.; Sebastian, S.; Kurt, M.; Lee, Keun Woo; Sundaraganesan, N. (WILEY-BLACKWELL, 2010)Vibrational spectral analysis was carried out for 4-methoxy-2-methyl benzoic acid (4M2MBA) by using Fourier transform infrared (FT-IR) (solid, gas phase) and FT-Raman spectroscopy in the range of 400-4000 and 10-3500 cm(-1) ... -
Molecular structure, vibrational spectra and HOMO, LUMO analysis of 4-piperidone by density functional theory and ab initio Hartree-Fock calculations
Sundaraganesan, N.; Elango, G.; Meganathan, C.; Karthikeyan, B.; Kurt, M. (TAYLOR & FRANCIS LTD, 2009)Vibrational frequencies and geometrical parameters of 4-piperidone (4-PID) in the ground state have been calculated by using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G(d,p) and 6-311+G(3df,2p) ... -
Molecular structure, vibrational spectroscopic studies and NBO analysis of the 3,5-dichlorophenylboronic acid molecule by the density functional method
Ayyappan, S.; Sundaraganesan, N.; Kurt, M.; Sertbakan, T. R.; Ozduran, M. (WILEY, 2010)In this study, the Fourier-transform infrared (FT-IR) and FT-Raman spectra of 3,5-dichlorophenylboronicacid (3,5-dcpba) were recorded in the solid phase. The structural and spectroscopic analysis of the 3,5-dichlorophenylboronic ...
