Experimental, Theoretical, Characterization and TD-DFT Analysis of a Complex [Cu(CAP)2Cl2]
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Inorganic and Organometallic Polymers and Materials"
DOI: 10.1007/s10904-018-0822-y
Abstract: The present paper work investigates a new complex bis (4-amino-2-chloropyridinium) dichlorocuprate(II) with the formula [Cu(C5H5ClN2)2Cl2] abbreviated as [Cu(CAP)2Cl2]. The sample was characterized by X-ray diffraction, Hirshfeld surface analysis, thermal analysis, FT-IR, FT-Raman and CP/MAS-NMR spectroscopy… read more here.
Keywords: cap 2cl2; analysis; characterization dft; experimental theoretical ... See more keywords
Synthesis, characterization, DFT studies of piperazine derivatives and its Ni(II), Cu(II) complexes as antimicrobial agents and glutathione reductase inhibitors
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2018.06.076
Abstract: Abstract 1,4-Piperazinediacetic acid and 1,4-diethyl ester (1) were prepared by treating 1,4-piperazine with ethylchloroacetate; and its structure was identified by single crystal X-ray diffraction analysis. Then, 1,4-piperazinediacetic acid, 1,4-dihydrazide (2) and its metal complexes (2-Ni(II)… read more here.
Keywords: reductase; dft studies; glutathione reductase; characterization dft ... See more keywords
Synthesis, characterization, DFT molecular modeling and biological studies of Zn(II), Cd(II) and Hg(II) complexes of new polydentate thiosemicarbazide
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2018.12.064
Abstract: Abstract The new ligand, 2,2'-(9,10-dihydro-9,10-ethanoanthracene-11,12-dicarbonyl)bis(N-ethyl hydrazine-1-carbothioamide) (H6ETS) and its complexes with Zn(II), Cd(II) and Hg(II) were synthesized and characterized using physicochemical techniques. The IR and 1H-NMR spectral data of the ligand indicated that it exists… read more here.
Keywords: synthesis characterization; dft molecular; modeling biological; molecular modeling ... See more keywords
Synthesis, characterization, DFT optimization and anticancer evaluation of phosphanegold(I) dithiocarbamates
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DOI: 10.1016/j.molstruc.2020.128486
Abstract: Abstract Six phosphanegold(I)-dithiocarbamate complexes (1–6) of general formula [Au(L)(S2CNR2)] (where L = 2-(di-isopropylphosphanyl)-1-aminoethane (AEP) and 3-(di-isopropylphosphanyl)-1-aminopropane (APP), and R = methyl, ethyl, benzyl) were prepared by the reactions of equimolar amounts of (CH3)2S–AuCl, phosphanes and dithiocarbamates (S2CNR2) in dichloromethane.… read more here.
Keywords: anticancer evaluation; evaluation phosphanegold; dft optimization; characterization dft ... See more keywords
Synthesis, spectroscopic characterization, DFT, molecular docking and in vitro antibacterial potential of novel quinoline derivatives
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2021.131217
Abstract: Abstract In this work, three new quinolone derivatives were prepared by alkylation of 2-oxo-1,2-dihydroquinoline-4-carboxylic acid with ethyl 2-bromoacetate. The synthesized compounds 2-4 were characterized by using FT-IR, 1H NMR, 13C NMR and mass spectrometry. Crystal… read more here.
Keywords: potential; molecular docking; spectroscopic characterization; vitro antibacterial ... See more keywords
Synthesis, characterization and DFT studies of electron-rich iridium(I) carbonyl complexes of an unsymmetrical phosphine–phosphine monoselenide ligand and their reactivity towards alkyl halides
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DOI: 10.1016/j.poly.2020.114344
Abstract: Abstract A series of halocarbonyliridium(I) complexes of the type [Ir(CO)(P ~ Se)2X] (1) {where P-Se = 1,2-bis(diphenylphosphinomethaneselenide); X = Cl (1a), Br (1b), I (1c)} have been synthesized by the reaction of [Ir(CO)2X2]− with the ligand Ph2PCH2P(Se)Ph2. The complexes exhibit a… read more here.
Keywords: dft studies; electron rich; phosphine; studies electron ... See more keywords
Synthesis, Characterization, and DFT-Based Electronic and Nonlinear Optical Properties of Methyl 1-(arylsulfonyl)-2-aryl-1H-benzo[d]imidazole-6-carboxylates
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DOI: 10.1021/acsomega.2c02805
Abstract: Herein, a series of N-1-sulfonyl substituted derivatives of 2-substituted benzimidazoles (2a–2e) were designed and synthesized via structural tailoring of the acceptor part of donor−π–acceptor schemes, and their nonlinear optic (NLO) characteristics were reported. The structures… read more here.
Keywords: synthesis characterization; dft; characterization dft; benzo imidazole ... See more keywords
A coumarin Schiff base and its Ag(i) and Cu(ii) complexes: synthesis, characterization, DFT calculations and biological applications
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DOI: 10.1039/d0nj05688j
Abstract: Synthesis, characterization and DFT calculations of coumarin Schiff base and its complexes. read more here.
Keywords: synthesis characterization; coumarin schiff; base complexes; characterization dft ... See more keywords
Preparation, characterization and DFT+U study of the polar Fe3+-based phase Ba5Fe2ZnIn4S15 containing S = 5/2 zigzag chains.
Sign Up to like & getrecommendations! Published in 2022 at "Dalton transactions"
DOI: 10.1039/d2dt00733a
Abstract: The polar magnetic chalcogenide phase Ba5Fe2ZnIn4S15 was synthesized and its structure was solved by single crystal XRD. It is the first member with a 3d magnetic metal (Fe3+) in the Pb5ZnGa6S15-type structure family of wide… read more here.
Keywords: preparation characterization; phase; phase ba5fe2znin4s15; characterization dft ... See more keywords
Structural characterization and DFT study of bis{(S)-2-[(2-hydroxybenzyl)amino]-3-(4-hydroxyphenyl)propanoato-κ2 N,O}(1,10-phenanthroline-κ2 N,N′)cadmium(II) tetrahydrate
Sign Up to like & getrecommendations! Published in 2018 at "Acta Crystallographica Section E: Crystallographic Communications"
DOI: 10.1107/s205698901801157x
Abstract: In the crystal, the CdII atom, located on a twofold rotation axis, is coordinated by three chelating ligands, leading to a distorted octahedral CdN4O2 coordination sphere. read more here.
Keywords: characterization dft; study bis; dft study; hydroxybenzyl amino ... See more keywords
Crystal structure, spectroscopic characterization and DFT study of two new linear fused-ring chalcones
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DOI: 10.1107/s2056989018012641
Abstract: A structural comparative study between two chalcones was undertaken and some effects on geometrical parameters, such as planarity and dihedral angles, are described. read more here.
Keywords: spectroscopic characterization; crystal structure; study two; structure spectroscopic ... See more keywords