Yazar "Cinar M." için listeleme
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A comparative study of selected disperse azo dye derivatives based on spectroscopic (FT-IR, NMR and UV-Vis) and nonlinear optical behaviors
Cinar M.; Coruh A.; Karabacak M. (2014)In the present work, a combined experimental and quantum chemical study on ground state equilibrium structure, spectroscopic and nonlinear optical properties of selected disperse azo dye molecules are reported. The vibrational ... -
Conformational and spectroscopic behaviors of 2,4-xylyl isothiocyanate
Cinar M.; Karabacak M.; Chand S.; Shukla V.K.; Sinha L.; Prasad O.; Singh M.P.; Asiri A.M. (Elsevier, 2015)This study aims to identify the conformational and spectroscopic characteristics of 2,4-xylyl isothiocyanate (C<inf>9</inf>H<inf>9</inf>NS) compound via experimental and computational methods. To accomplish this, density ... -
Determination of conformational and spectroscopic features of ethyl trans-alfa-cyano-3-indole-acrylate compound: An experimental and quantum chemical study
Cinar M.; Karabacak M. (2013)The optimized geometrical structure, vibrational and electronic transitions, chemical shifts and non-linear optical properties of ethyl trans-alfa-cyano-3-indole-acrylate (C14H12N 2O2) compound were presented in this study. ... -
Determination of structural, spectrometric and nonlinear optical features of 2-(4-hydroxyphenylazo)benzoic acid by experimental techniques and quantum chemical calculations
Cinar M.; Yildiz N.; Karabacak M.; Kurt M. (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 ... -
Drug likeness scoring and quantitative structure anaplastic lymphoma kinase (ALK) inhibitors activities relationships of pyrazolone derivatives
Ouadah K.; Tchouar N.; Belaidi S.; Oukil O.; Cinar M. (American Scientific Publishers, 2018)Series of twenty-four compounds was the field for applying multi-parameter optimization (MPO) methods and qualitative approximations of structural activity relationships in order to determine the role of various physico-chemical ... -
An experimental and density functional study on conformational and spectroscopic analysis of 5-methoxyindole-2-carboxylic acid
Cinar M.; Karabacak M.; Asiri A.M. (Elsevier, 2015)In this article, a brief conformational and spectroscopic characterization of 5-methoxyindole-2-carboxylic acid (5-MeOICA) via experimental techniques and applications of quantum chemical methods is presented. The ... -
Experimental and theoretical FTiR and FT-Raman spectroscopic analysis of 1-pyrenecarboxylic acid
Karabacak M.; Cinar M.; Kurt M.; Chinna Babu P.; Sundaraganesan N. (Elsevier B.V., 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 investigation of Acenaphthene-5-boronic acid: Conformational study, NBO and NLO analysis, molecular structure and FT-IR, FT-Raman, NMR and UV spectra
Karabacak M.; Sinha L.; Prasad O.; Asiri A.M.; Cinar M. (Elsevier B.V., 2013)The solid state Fourier transform infrared (FT-IR) and FT-Raman spectra of Acenaphthene-5-boronic acid (AN-5-BA), have been recorded in the range 4000-400 cm1 and 4000-10 cm 1, respectively. Density functional theory (DFT), ... -
FT-IR, FT-Raman, NMR, UV and quantum chemical studies on monomeric and dimeric conformations of 3,5-dimethyl-4-methoxybenzoic acid
Karabacak M.; Sinha L.; Prasad O.; Asiri A.M.; Cinar M.; Shukla V.K. (2014)Extensive spectroscopic investigations along with theoretical quantum chemical studies on 3,5-dimethyl-4-methoxybenzoic acid (DMMBA) have been consummated. The fundamental vibrational transitions were addressed by experimental ... -
Identification of structural and spectral features of synthesized cyano-stilbene dye derivatives: A comparative experimental and DFT study
Karabacak M.; Asiri A.M.; Al-Youbi A.O.; Qusti A.H.; Cinar M. (Elsevier, 2014)The synthesized three dye derivatives of cyano-stilbene monomer were identified by experimental spectroscopic techniques and density functional approach. The optimized geometrical structure, vibrational and electronic ... -
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.; Chinna Babu P.; Sundaraganesan N. (Elsevier B.V., 2013)(Graph Presented) 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 ... -
Molecular structure, electronic properties, NLO, NBO analysis and spectroscopic characterization of Gabapentin with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations
Sinha L.; Karabacak M.; Narayan V.; Cinar M.; Prasad O. (2013)Gabapentin (GP), structurally related to the neurotransmitter GABA (gamma-aminobutyric acid), mimics the activity of GABA and is also widely used in neurology for the treatment of peripheral neuropathic pain. It exists in ... -
Qualitative and quantitative structure-activity relationships studies of quercetin derivatives as chemotherapeutic activity
Rouane A.; Tchouar N.; Kerassa A.; Cinar M.; Belaidi S. (American Scientific Publishers, 2018)Qualitative and Quantitative structure activity relationship (SAR/QSAR) analysis was applied to eighteen Quercetin derivatives using a combination of various physicochemical, steric, electronic, and structural molecular ... -
Spectral features, electric properties, NBO analysis and reactivity descriptors of 2-(2-Benzothiazolylthio)-Ethanol: Combined experimental and DFT studies
Srivastava R.; Sinha L.; Karabacak M.; Prasad O.; Pathak S.K.; Asiri A.M.; Cinar M. (Elsevier, 2015)(Chemical Equation Presented). Quantum chemical calculations of ground state energy, geometrical structure and vibrational wavenumbers, nuclear magnetic behaviors, electronic absorption spectra along with the nonlinear ... -
The spectroscopic (FT-IR, FT-Raman, UV and NMR) first order hyperpolarizability and HOMO-LUMO analysis of dansyl chloride
Karabacak M.; Cinar M.; Kurt M.; Poiyamozhi A.; Sundaraganesan N. (Elsevier, 2014)The solid phase FT-IR and FT-Raman spectra of dansyl chloride (DC) have been recorded in the regions 400-4000 and 50-4000 cm-1, respectively. The spectra have been interpreted in terms of fundamentals modes, combination ... -
Structural investigation, drug likeness scoring and structure activity/property relationships applied on 1,2,3-thiadiazole derivatives, with kinase inhibitors activity
Oukil O.; Tchouar N.; Belaidi S.; Salah T.; Cinar M. (Editura Academiei Romane, 2017)All calculations and the equilibrium geometries of 1,2,3-thiadiazole have been performed using ab initio/HF, MP2 and DFT methods with different basis sets. The molecular electrostatic potential surface (MESP) that reveals ... -
Structure'activity relationships and quantitative structure'activity relationships modeling of some 3-(aryl)-N-(aryl)-1,2,4-Oxadiazol-5-Amine derivatives as anti-proliferative agents
Belaidi S.; Kerassa A.; Lanez T.; Cinar M. (American Scientific Publishers, 2015)Quantitative structure activity relationship studies were performed on a series of 3-(aryl)-N-(aryl)- 1,2,4-oxadiazol-5-amines as anti-proliferative agents, multiple linear regression analysis was performed to derive ... -
Synthesis, conformational and spectroscopic characterization of monomeric styrene derivatives having pendant p-substituted benzylic ether groups
Cinar M.; Ozcan L.; Karabacak M.; Erol I. (2013)Three derivatives of styrene monomer, 4-chlorophenyl-4-vinylbenzyl ether (I), 4-methoxyphenyl-4-vinylbenzyl ether (II) and 4-ethylphenyl-4-vinylbenzyl ether (III) were synthesized. The synthesized two novel compounds (I ...