Konu "DFT" için FEF, Kimya Bölümü Koleksiyonu listeleme
Toplam kayıt 14, listelenen: 1-14
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4-(4-(( 5-Amino-1,3,4-thiadiazol-2-yl)methoxy) phenyl)-1-(( 5-amino-1,3,4-thiadiazol-2-yl)methyl)-3-benzyl-1H-1,2,4-triazol-5( H)-one: Synthesis, characterization and computational studies
(Bentham Science Publ Ltd, 2016)Background: 1,2,4-triazole and its derivatives are known to have various biological activities such as antifungal, antiviral, antidepressant, antitumor, anti-inflammatory, antitubercular, antimigrain and anti-cancer. ... -
Acetate bridged dinuclear Cu(II) complexes with ferrocene based benzimidazol ligands: Synthesis, spectroscopy, electrochemistry, DFT calculations and catecholase activity
(Pergamon-Elsevier Science Ltd, 2016)Two new benzimidazole ligands, 1-[(E)-ferrocenylmethylidenehydrazino]-2-{5,6-dichloro-2-[(o-chloro-phenyl)methyl]-1,3-diaza-1H-inden-1-yl}-1-ethanone (1) and 1-[(E)-ferrocenylmethylidenehydrazino]-2-{2-[p-(trifluoromethy ... -
Computational studies on the anastrozole and letrozole, effective chemotherapy drugs against breast cancer
(Pergamon-Elsevier Science Ltd, 2014)In this paper, computational studies were carried out on anastrozole and letrozole, chemotherapy drugs used against breast cancer. Optimization and frequency calculations were performed at B3LYP/6-31G (d) basis set and ... -
Crystallographic, spectroscopic (FTIR and NMR) and quantum computational calculation studies on bis(2-methoxy-4-((E)-prop-1-enyl)phenyl)oxalate
(Elsevier Science Bv, 2017)In this paper, we report first, a new synthesis of bis(2-methoxy-4-((E)-prop-1-enyl)phenyl)oxalate, namely, C22H22O6, (I). Then, we present detailed FTIR, H-1 NMR,C-13 NMR spectroscopies and single-crystal X-ray diffraction ... -
Detection of Fe2+ in acetonitrile/water mixture by new 8-hydroxyquinolin based sensor through metal displacement mechanism
(Elsevier Science Bv, 2017)A 8-hydroxyquinoline-based (8-HQ) fluorescent ligand (2) was designed and synthesized by condensation of pyridine-2-carboxaldehide with 2-(quinolin-8-yloxy)acetohydrazide (1). Fluorometric titrations with various metal ... -
Experimental and theoretical study on the structure and vibrational spectra of β-2-aminopyridinium dihydrogenphosphate
(Elsevier, 2011)Experimental and theoretical vibrational spectra of ?-2- aminopyridinium dihydrogenphosphate (?-2APDP) have been investigated. The FT-IR spectrum of ?-2APDP was recorded in the region 4000-400 cm -1. The optimized molecular ... -
Ferrocenyl-substituted dinuclear Cu(II) complex: Synthesis, spectroscopy, electrochemistry, DFT calculations and catecholase activity
(Elsevier Science Bv, 2016)A new ferrocenyl-substituted heterocyclic hydrazide ligand and its Cu(II) complex were prepared. the DFT calculations were performed to determine the electronic and molecular structures of the title compounds. the electronic ... -
Iron(III) complexes derived from azo-containing salicylaldoxime ligands: Synthesis, structures and biological evaluations
(TUBİTAK Scientific & Technical Research Council Turkey, 2021)Two novel mononuclear Fe(III) complexes derived from azo-containing salicylaldoxime ligands were synthesized and characterized by elemental analyses, spectroscopic data i.e. IR, 1H NMR, UV-Vis, electrospray ionization mass ... -
Mononuclear Cu(II) complex of an oxime ligand derived from N-Heterocyclic hydrazide: Synthesis, spectroscopy, electrochemistry, DFT calculations and catecholase activity
(Elsevier Science Bv, 2019)A new oxime derivative N-heterocyclic hydrazide ligand, N'-[(1E,2E)-2-(hydroxyimino)-1-methylpropylidene]-2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-1)thio] acetohydrazide (1) and its mono-nuclear copper(II) complex (1a) ... -
A spectroscopic study on new phthalonitrile derivative and its computational background: 4-[(4,5-Diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzene-phthalonitrile
(Elsevier B.V., 2017)Heterocyclic phthalonitrile derivatives are important precursors in synthesis of new photoactive phthalocyanine compounds. In this study, novel phthalonitrile compound bearing triazole moiety was synthesized and characterized ... -
Spectroscopic, Hirshfeld surface, X-ray diffraction methodologies and local & global chemical activity calculations of 5-(2-methoxy-4-(prop-1-en-1-yl)phenoxy)pyrazine-2,3-dicarbonitrile
(Elsevier, 2019)The new compound of 5-(2-Methoxy-4-(prop-1-en-1-yl)phenoxy)pyrazine-2,3-dicarbonitrile was synthesized and structure was characterized by using XRD, FT-IR and NMR techniques. All theoretical computations were calculated ... -
Synthesis, molecular structure, spectroscopic analysis, thermodynamic parameters and molecular modeling studies of (2-methoxyphenyl)oxalate
(Elsevier, 2015)The aim of this study is to find out the molecular characteristic and structural parameters that govern the chemical behavior of a new (2-methoxyphenyl)oxalate compound and to compare predictions made from theory with ... -
Synthesis, structural, spectral, antioxidant, bioactivity and molecular docking investigations of a novel triazole derivative
(Taylor & Francis Ltd., 2021)The structural, spectroscopic and electronic properties of 4-(4-nitrophenyl)-5-(pyridin-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione have been analyzed by using single crystal X-ray diffraction (SCXRD), H-1 and C-13 NMR ... -
Theoretical and experimental investigations on molecular structure of bis(2-methoxy-4-allylphenyl)oxalate
(Elsevier, 2016)The aim of this study is to find out the molecular characteristic and structural parameters that govern the chemical behavior of a new bis(2-methoxy-4-allylphenyl)oxalate compound and to compare predictions made from theory ...