Konu "DFT" için Araştırma Çıktıları | TR-Dizin | WoS | Scopus | PubMed listeleme
Toplam kayıt 45, listelenen: 1-20
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Analysis on molecular, spectroscopic and electronic behavior of 4,4 '-(butane-1,4-diyl)bis(14(1-(4-chlorobenzyl)-1H-1,2,3-triazol-5-yl) methyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one): A theoretical approach
(ELSEVIER SCIENCE BV, 2018)In this study, 4,4'-(butane-1,4-diyl)bis(1-((1-(4-chlorobenzyl)-1H-1,2,3-triazol-5-yl)methyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one) was synthesized and characterized by FT-IR, H-1 NMR and C-13 NMR. In addition, quantum ... -
Antimicrobial activities, DNA interactions, spectroscopic (FT-IR and UV-Vis) characterizations, and DFT calculations for pyridine-2-carboxylic acid and its derivates
(ELSEVIER SCIENCE BV, 2018)In this paper, pyridine-2-carboxylic acid, also known as picolinic acid (pic), and its two derivate, 4-methoxy-pyridine-2-carboxylic acid (4-Mpic) and 4-chloro-pyridine-2-carboxylic acid (4-Clpic) have been characterized ... -
A combined experimental (XRD, FT-IR, and UV-Vis) and DFT computational studies on (E)-N-[4-bromo-2-(trifluromethoxy) phenyl]-1-(5-nitrothiophen-2-yl) methanimine
(TAYLOR & FRANCIS LTD, 2016)(E)-N-[4-bromo-2-(trifluromethoxy)phenyl]-1-(5-nitrothiophen-2-yl)methanimine, an organic Schiff base compound has been synthesised and characterised by FT-IR, UV-Vis, and X-ray single-crystal determination. The molecular ... -
Combined experimental and theoretical approaches to the molecular structure of 4-(1-formylnaphthalen-2-yloxy)phthalonitrile
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)The novel compound 4-(1-formylnaphthalen-2-yloxy)phthalonitrile, C19H10N2O2, has been synthesized and characterized by IR, UV-vis, NMR and X-ray single-crystal determination. The title compound, is built up from two planar ... -
Combined experimental-theoretical characterization of chelidamate nickel complex with 4-methylpyrimidine
(PERGAMON-ELSEVIER SCIENCE LTD, 2016)A new chelidamate complex of nickel(II) ion, [Ni(chel)(H2O)(2)(mpd)]center dot 2H(2)O [chel: chelidamate or 4-hydroxypyridine-2,6-dicarboxylate, mpd: 4-methylpyrimidine] was synthesized and characterized by single-crystal ... -
A combined theoretical and experimental study of chelidamate cadmium (II) complex, [Cd-2(dpa)(2)(chel)(2)]center dot 2[Cd(dpa)(chel)]center dot 6H(2)O
(PERGAMON-ELSEVIER SCIENCE LTD, 2015)A new chelidamate complex of Cd (II) ion, [Cd-2(dpa)(2)(chel)(2)]center dot 2[Cd(dpa)(chel)]center dot 6H(2)O [(chel: chelidamate or 4-hydroxypyridine-2,6-dicarboxylate, dpa: di (2-picolyl)amine)] was synthesized and ... -
Comparative structural, spectroscopic and nonlinear optical analysis of a Schiff base compound with experimental and theoretical methods (HF, B3LYP and WB97X-D)
(Elsevier Gmbh, 2021)A novel Schiff base compound (E)-N-((2-iodophenyl)-1-(5-nitrothiophen-2-yl)methanimine has been synthesized. The structural characterization of Schiff base compound are confirmed by single crystal X-ray, FT-IR, and UV-vis ... -
A comparative theoretical study of three isomeric benzotriazolylpropanamides
(Natl Inst Science Communication & Policy Research-Niscpr, 2022)Structural, vibrational and molecular electrostatic potential of the isomeric benzotriazolylpropanamides (2-methyl-3-(1H-benzotriazol-1-yl)propanamide, 2-methyl-3-(2H-benzotriazol-2-yl)propanamide and N,N-dimethyl-3-(1H- ... -
A comparative theoretical study of three isomeric benzotriazolylpropanamides
(Scientific Publishers, 2022)Structural, vibrational and molecular electrostatic potential of the isomeric benzotriazolylpropanamides (2-methyl-3-(1H-benzotriazol-1-yl)propanamide, 2-methyl-3-(2H-benzotriazol-2-yl)propanamide and N,N-dimethyl-3-(1H- ... -
Computational studies on structure and spectroscopic properties of 4-(Boc-amino) pyridine
(ELSEVIER SCIENCE BV, 2015)The molecular modeling of 4-(Boc-amino) pyridine was carried out using B3LYP, CAMB3LYP and PBE1PBE levels of density functional theory (DFT). The vibrational frequencies of the title molecule in the ground state were ... -
A cooperative computational and experimental investigation on electrochemical behavior of metoprolol and its voltammetric determination
(CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS, 2013)The electrochemical behavior of metoprolol (MTP) was studied via experimental and computational approaches. Theoretical calculations were performed at the B3LYP/6-31+ G(d)//AM1 level whereas experimental studies were carried ... -
The examination of molecular structure properties of 4,4 '-oxydiphthalonitrile compound: combined spectral and computational analysis approaches
(TAYLOR & FRANCIS INC, 2019)The synthesis process, X-ray diffraction analysis of its single crystal form and the structural properties of the 4,4 '-oxydiphthalonitrile compound by Fourier transform infrared, nuclear magnetic resonance and ultraviolet-visible ... -
Examinations directed to characterization within the framework of spectroscopic and DFT approach on the structural isomer of the pyridine substituted thiazole
(Elsevier, 2021)In the present paper, we reported the synthesis of two structural isomers of pyridine-substituted thiazole having heterocyclic moieties, characterized by XRD, FT-IR, NMR, UV-Vis and fluorescence techniques. Their molecular ... -
Experimental (XRD, FT-IR and UV-Vis) and theoretical modeling studies of Schiff base (E)-N '-((5-nitrothiophen-2-yl)methylene)-2-phenoxyaniline
(PERGAMON-ELSEVIER SCIENCE LTD, 2014)The Schiff base compound (E)-N'-((5-nitrothiophen-2-yl)methylene)-2-phenoxyaniline has been synthesized and characterized by IR, UV-Vis, and X-ray diffraction (XRD) methods. The molecular geometry from X-ray experiment in ... -
Experimental (XRD, IR and NMR) and theoretical investigations on 1-(2-nitrobenzoyl)3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole
(ELSEVIER SCIENCE BV, 2016)The pyrazole compound 1-(2-nitrobenzoyl)3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole (I) has been synthesized and characterized by IR, NMR and X-ray diffraction methods. The compound crystallizes in the monoclinic space ... -
Experimental and Computational Approaches to the Molecular Structure of 3-(2-Mercaptopyridine)phthalonitrile
(WILEY-V C H VERLAG GMBH, 2011)The compound 3-(2-Mercaptopyridine)phthalonitrile has been synthesized and characterized by IR, UV-vis, and X-ray single-crystal determination. The molecular geometry from X-ray determination of the title compound in the ... -
Experimental and computational studies of 4-(Trifluoromethyl)pyridine-2-carboxylic acid
(ELSEVIER SCIENCE BV, 2016)The vibrational spectrum of 4-(Trifluoromethyl)pyridine-2-carboxylic acid was recorded using Fourier transform infrared spectrometer in the range 4000-400 cm(-1). The optimized geometric structure of 4-(Trifluoromethyl)p ... -
Experimental and computational study of the structure and spectroscopic properties of 1 ',3 '-Dihydrospiro[cyclohexane-1,2 '-[2H] imidazo[4,5-b]pyridine]
(ELSEVIER SCIENCE BV, 2016)The optimized molecular geometry and vibrational frequencies of 1',3'-Dihydrospiro[cyclohexane-1,2'-[2H]imidazo[4,5-b]pyridine] were calculated using Hartree Fock (HF) and Density Functional Theory (DFT) methods. The ... -
Experimental and theoretical investigation of the reaction between CO2 and carbon dioxide binding organic liquids
(SCIENTIFIC TECHNICAL RESEARCH COUNCIL TURKEY-TUBITAK, 2016)The reaction kinetics of CO2 absorption into new carbon dioxide binding organic liquids (CO(2)BOLs) was comprehensively studied to evaluate their potential for CO2 removal. A stopped-flow apparatus with conductivity detection ... -
Experimental and theoretical investigations, enzyme inhibition activity and docking study of 5-methyl-4-(2-(piperazin-1-yl)ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
(Elsevier, 2023)5-methyl-4-(2-(piperazin-1-yl)ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one (I), title compound was synthe-sized and characterized by FTIR, NMR ( 1 H-and 13 C NMR) and Mass spectroscopy. The optimized geo-metrical structure, ...