Spectroscopic, DFT studies and electronic properties of novel functionalized bis-1,3,4-thiadiazoles
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DOI: 10.1007/s11696-019-00833-7
Abstract: We report the characterization of novel derivatives of bis-1,3,4-thiadiazoles. The investigated derivatives were characterized using UV‒Vis and FTIR spectroscopic techniques. In addition to spectroscopic analyses, DFT calculations were utilized to predict the chemical and drug-like… read more here.
Keywords: studies electronic; dft studies; bis thiadiazoles; electronic properties ... See more keywords
In vitro biological, catalytic, and DFT studies of some iron(III) N-ligated complexes
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DOI: 10.1007/s11696-019-01009-z
Abstract: Fe(III) complexes, [Fe(CH 3 CN) 6 ][X] 3 and [Fe(CH 3 CH 2 CN) 6 ][X] 3 (where X: counter anion = B{C 6 H 3 (m-CF 3 ) 2 } 4 ) − and B(C 6… read more here.
Keywords: dft studies; catalytic dft; vitro biological; biological catalytic ... See more keywords
Synthesis, characterization and relativistic DFT studies of fac-Re(CO)3(isonicotinic acid)2Cl complex
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.09.065
Abstract: Abstract In this work, new fac-Re(CO)3(PyCOOH)2Cl from isonicotinic acid ligand has been prepared. The complex was characterized by structural (single-crystal X-ray diffraction), elemental analysis and spectroscopic (FTIR, NMR, UV–vis spectroscopy) methods. DFT and TDDFT calculations… read more here.
Keywords: relativistic dft; isonicotinic acid; dft studies; characterization relativistic ... See more keywords
Structural effect on the strength of non-covalent interactions in binary mixtures of benzyl amine and certain ethers through ultrasonic, FT-IR spectral and DFT studies at 303.15 K
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2019.01.015
Abstract: Abstract Ultrasonic velocities (u), densities (ρ) and viscosities (η) of four binary liquid mixtures, containing benzyl amine (BA) as common component and four structurally different ethers (tetrahydrofuran (THF), 1,4 dioxane (DIOX), anisole (ANI) and diphenyl… read more here.
Keywords: dft studies; non covalent; ani; covalent interactions ... See more keywords
Photochemical and DFT studies on DNA-binding ability and antibacterial activity of lanthanum(III)-phenanthroline complex
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DOI: 10.1016/j.molstruc.2016.10.076
Abstract: Abstract The binding of the lanthanum(III) complex containing 1,10-phenanthroline (phen), [La(phen) 3 Cl 3 ·OH 2 ], to DNA is investigated by absorption and emission methods. This complex shows absorption decreasing in a charge transfer… read more here.
Keywords: lanthanum iii; dft studies; photochemical dft; phenanthroline ... See more keywords
Three Co(II) complexes with a sexidentate N2O4-donor bis-Schiff base ligand: Synthesis, crystal structures, DFT studies, urease inhibition and molecular docking studies
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DOI: 10.1016/j.molstruc.2017.07.077
Abstract: Abstract Three new N2O4-donor bis-Schiff base Co(II) complexes, Co(C36H34N2O8)·2CH3OH (1), Co(C28H34N2O8S2)·H2O (2) and Co(C40H36N4O8)·3CH3OH (3) with distorted octahedral six-coordinate Co(II) centers were synthesized and determined by single crystal X-ray analysis. The X-ray crystallography shows that… read more here.
Keywords: dft studies; bis schiff; donor bis; three complexes ... See more keywords
Synthesis, characterization, DFT studies of piperazine derivatives and its Ni(II), Cu(II) complexes as antimicrobial agents and glutathione reductase inhibitors
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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
Eco-friendly synthesis, crystal structures, photophysical properties and DFT studies of new N-arylthiazole-5-carboxamides
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DOI: 10.1016/j.molstruc.2019.02.025
Abstract: Abstract In this communication, we account the synthesis, spectroscopic, crystal structure, and photophysical and DFT studies of N-phenylthiazole-5-carboxamide derivatives. Synthesis of N-arylthiazole-5-carboxamideswas obtained using eco-friendly conditions. Two compounds were synthesized with high yield under eco-friendly… read more here.
Keywords: crystal; eco friendly; photophysical properties; dft studies ... See more keywords
Metalation and DFT studies of metal organic frameworks UiO-66(Zr) with vanadium chloride as allyl alcohol epoxidation catalyst
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DOI: 10.1016/j.molstruc.2019.126940
Abstract: Abstract UiO-66(Zr)-V as metal organic framework was prepared by metalation of the UiO-66(Zr) nodes with VCl3. The characterization of the prepared catalyst was carried out using XRD, EDX, FT IR, BET, ICP, Raman, DRS, SEM… read more here.
Keywords: catalyst; metalation; dft studies; vanadium ... See more keywords
Experimental and DFT studies of metal pincer complexes: An insight on structures and bonding
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DOI: 10.1016/j.molstruc.2021.130725
Abstract: Abstract Investigation on a catechol-thiosemicarbazone based tridentate NOS chelator and its octahedral pincer complexes with trivalent aluminum, chromium, iron and gallium is presented. The metal-ligands’ coordination amalgamation in all these complexes resulted in two planar… read more here.
Keywords: studies metal; dft studies; pincer; experimental dft ... 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