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Toplam kayıt 12, listelenen: 1-10
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 ...
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 ...
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 ...
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. ...
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 ...
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 ...
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 ...
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) ...
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 ...