Browsing by Author "Kurt, M."
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Ab initio/DFT calculations of tertbutyl ammonium salt of O,O 'dibornyl dithiophosphate
Kart, H. H.; Kart, S. Ozdemir; Karakus, M.; Kurt, M. (PERGAMONELSEVIER SCIENCE LTD, 2014)O,O'dibornyl dithiophosphate has been synthesized by the reaction of P2S5 and borneol in toluene. Fourier Transform Infrared spectra (FTIR) of the title compound are measured. The molecular geometry, vibrational frequencies, ... 
DFT calculations and experimental FTIR, FTRaman, NMR, UVVis spectral studies of 3fluorophenylboronic acid
Karabacak, M.; Kose, E.; Sas, E. B.; Kurt, M.; Asiri, A. M.; Atac, A. (PERGAMONELSEVIER SCIENCE LTD, 2015)The spectroscopic (FTIR, FTRaman, H1 and C13 NMR, UVVis), structural, electronic and thermodynamical properties of 3fluorophenylboronic acid (C6H4FB(OH)(2)), 3FPBA) were submitted by using both experimental techniques ... 
DFT simulations and vibrational spectra of 4chloro and 4bromophenylboronic acid molecules
Kurt, M. (WILEYBLACKWELL, 2009)The experimental and theoretical vibrational spectra of 4chloro and 4bromophenylboronic 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 (FTIR, FTRaman, UVVis, H1 and C13 NMR) and computational (density functional theory) studies on 3bromophenylboronic acid
Karabacak, M.; Kose, E.; Atac, A.; Sas, E. B.; Asiri, A. M.; Kurt, M. (ELSEVIER SCIENCE BV, 2014)Structurally, boronic acids are trivalent boroncontaining organic compounds that possess one alkyl substituent (i.e., CBr bond) and two hydroxyl groups to fill the remaining valences on the boron atom. We studied ... 
Experimental and theoretical analysis of 2amino 1methyl 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 FTRaman spectroscopic analysis of 1pyrenecarboxylic acid
Karabacak, M.; Cinar, M.; Kurt, M.; Babu, P. Chinna; Sundaraganesan, N. (PERGAMONELSEVIER SCIENCE LTD, 2013)The title molecule 1pyrenecarboxylic acid (1PCA) has been characterized by FTIR, FTRaman, NMR and UVVis 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 3and 4pyridineboronic acid molecules by density functional theory calculations
Kurt, M.; Sertbakan, T. R.; Ozduran, M. (PERGAMONELSEVIER SCIENCE LTD, 2008)The experimental and theoretical vibrational spectra of 3 and 4pyridineboronic acids (abbreviated as p3 and p4) were studied. The Fourier transform Raman and Fourier transform infrared spectra of p3 and p4 molecules were ... 
FTIR and FTRaman spectra, vibrational assignments, NBO analysis and DFT calculations of 2amino4chlorobenzonitrile
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 2amino4chlorobenzonitrile (2A4CBN). The FTIR (4004000 cm(1)) and FTRaman spectra ... 
FTIR, FTRaman, ab initio and DFT structural and vibrational frequency analysis of 6aminopenicillanic acid
Swaminathan, J.; Ramalingam, M.; Sethuraman, V.; Sundaraganesan, N.; Sebastian, S.; Kurt, M. (PERGAMONELSEVIER SCIENCE LTD, 2010)Quantum mechanical calculations of energies, geometries and vibrational wavenumbers of 6aminopenicillanic acid were carried Out by using ab initio HF and density functional theory (DFT/B3LYP) methods with 6311 G(d,p) ... 
FTIR, FTRaman, dispersive Raman, NMR spectroscopic studies and NBO analysis of 2Bromo1HBenzimidazol by density functional method
Sas, E. B.; Kurt, M.; Karabacak, M.; Poiyamozhi, A.; Sundaraganesan, N. (ELSEVIER, 2015)In this study, geometrical optimization, FTIR (4000400 cm(1)), FTRaman (400040 cm(1)), dispersive Raman (400040 cm1) spectroscopic analysis, electronic structure and H1 and C13 nuclear magnetic resonance (NMR) ... 
FTIR, FTRaman, NMR and UVVis spectra and DFT calculations of 5bromo2ethoxyphenylboronic acid (monomer and dimer structures)
Sas, E. B.; Kose, E.; Kurt, M.; Karabacak, M. (PERGAMONELSEVIER SCIENCE LTD, 2015)In this study, the Fourier Transform Infrared (FTIR) and Fourier Transform Raman (FTRaman) spectra of 5bromo2ethoxyphenylboronic acid (5Br2EPBA) are recorded in the solid phase in the region 4000400 cm(1) and 350010 ... 
FTIR, FTRaman, NMR and UVvis spectra, vibrational assignments and DFT calculations of 4butyl benzoic acid
Karabacak, M.; Cinar, Z.; Kurt, M.; Sudha, S.; Sundaraganesan, N. (PERGAMONELSEVIER SCIENCE LTD, 2012)The solid phase FTIR and FTRaman spectra of 4butyl benzoic acid (4BBA) have been recorded in the regions 4004000 and 504000 cm(1), respectively. The spectra were interpreted in terms of fundamentals modes, combination ... 
FTIR, FTRaman, NMR spectra and DFT calculations on 4chloroNmethylaniline
Rani, A. Usha; Sundaraganesan, N.; Kurt, M.; Cinar, M.; Karabacak, M. (PERGAMONELSEVIER SCIENCE LTD, 2010)In this work, the vibrational spectral analysis was carried out by using FTIR and FTRaman spectroscopy in the range 4004000 and 503500 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 2amino4chloro6methoxypyrimidine
Cinar, Z.; Karabacak, M.; Cinar, M.; Kurt, M.; Babu, P. Chinna; Sundaraganesan, N. (PERGAMONELSEVIER SCIENCE LTD, 2013)The 2amino4chloro6methoxypyrimidine 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. (PERGAMONELSEVIER 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, FTRaman) firstorder hyperpolarizability and HOMOLUMO analysis of 4methoxy2methyl benzoic acid
Meganathan, C.; Sebastian, S.; Kurt, M.; Lee, Keun Woo; Sundaraganesan, N. (WILEYBLACKWELL, 2010)Vibrational spectral analysis was carried out for 4methoxy2methyl benzoic acid (4M2MBA) by using Fourier transform infrared (FTIR) (solid, gas phase) and FTRaman spectroscopy in the range of 4004000 and 103500 cm(1) ... 
Molecular structure, vibrational spectra and HOMO, LUMO analysis of 4piperidone by density functional theory and ab initio HartreeFock calculations
Sundaraganesan, N.; Elango, G.; Meganathan, C.; Karthikeyan, B.; Kurt, M. (TAYLOR & FRANCIS LTD, 2009)Vibrational frequencies and geometrical parameters of 4piperidone (4PID) in the ground state have been calculated by using the HartreeFock (HF) and density functional methods (B3LYP) with 6311++G(d,p) and 6311+G(3df,2p) ... 
Molecular structure, vibrational spectroscopic studies and NBO analysis of the 3,5dichlorophenylboronic acid molecule by the density functional method
Ayyappan, S.; Sundaraganesan, N.; Kurt, M.; Sertbakan, T. R.; Ozduran, M. (WILEY, 2010)In this study, the Fouriertransform infrared (FTIR) and FTRaman spectra of 3,5dichlorophenylboronicacid (3,5dcpba) were recorded in the solid phase. The structural and spectroscopic analysis of the 3,5dichlorophenylboronic ...