Comparative study of bimetal alkoxo complexes of rhenium, niobium, and tantalum by single-crystal x-ray diffraction and IR spectroscopy

2007 ◽  
Vol 52 (11) ◽  
pp. 1687-1693 ◽  
Author(s):  
O. A. Nikonova ◽  
G. A. Seisenbaeva ◽  
V. G. Kessler ◽  
P. A. Shcheglov ◽  
D. V. Drobot
Keyword(s):  
Ir Spectroscopy ◽  
Comparative Study ◽  
Single Crystal ◽  
X Ray Diffraction ◽  
X Ray

New solvates and a salt of the anti-HIV compound etravirine

2021 ◽  
Vol 77 (11) ◽  
Author(s):  
Marieta Muresan-Pop ◽  
Sergiu Macavei ◽  
Alexandru Turza ◽  
Gheorghe Borodi
Keyword(s):  
Thermal Analysis ◽  
Ir Spectroscopy ◽  
Force Field ◽  
Single Crystal ◽  
Total Energy ◽  
Hirshfeld Surface ◽  
X Ray Diffraction ◽  
X Ray ◽  
Lattice Energies ◽  
Anti Hiv

Four new solvates of the anti-HIV compound etravirine [systematic name: 4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile, C20H15BrN6O] with dimethyl sulfoxide (C2H6OS, two distinct monosolvates), 1,4-dioxane (C4H8O2, the 0.75-solvate) and N,N-dimethylacetamide (C4H9NO, the monosolvate), which exhibit conversion to the same anhydrous etravirine phase upon desolvation, and a stable etravirinium oxalate salt {6-amino-5-bromo-4-(4-cyano-2,6-dimethylphenoxy)-2-[(4-cyanophenyl)amino]pyrimidin-1-ium hemioxalate, C20H16BrN6O+·0.5C2O4 2−} were obtained. The crystal structures were solved by single-crystal X-ray diffraction and analyzed by powder X-ray diffraction, and the intermolecular interactions were explored by Hirshfeld surface analysis. Lattice energies were evaluated using the atom–atom force field Coulomb–London–Pauli (AA CLP) approximation, which distributes the total energy as four separate contributions: Coulombic, polarization, dispersion and repulsion. The formation of the solvates and the oxalate salt was further characterized by thermal analysis and IR spectroscopy.

scholarly journals Synthesis and structure of macrocyclic dinickel(II) complex with 5-(4-pyridyl)tetrazolate as coligand

2021 ◽  
pp. 3-10
Author(s):  
Sergei V. Voitekhovich ◽  
Berthold Kersting ◽  
Oleg A. Ivashkevich
Keyword(s):  
Ir Spectroscopy ◽  
Single Crystal ◽  
Elemental Analysis ◽  
Dinuclear Complex ◽  
X Ray Diffraction ◽  
X Ray

The dinuclear nickel(II) complex [Ni2LmClO4] + , where Lm represents a 24-membered macrocyclic hexaaza-dithiophenolate ligand, reacts with 5-(4-pyridyl)tetrazole (PyrCN4H) to give the dinuclear complex [Ni2Lm(PyrCN4)]+ . The new complex was both isolated as perchlorate or tetraphenylborate salts and characterised by elemental analysis and IR spectroscopy. The structure of [Ni2Lm(PyrCN4)]BPh4 ⋅ MeCN was determined by single crystal X-ray diffraction, showing that tetrazolate units are in a N2,N3-bridging mode to generate dioctahedral N3Ni(µ-S)2(µ-N4CPyr)NiN3 core.

Lumefantrine Comparative Study: Single Crystal, Powder X-Ray Diffraction, Hirshfeld Surface, and Thermal Analysis

2020 ◽  
Vol 61 (1) ◽  
pp. 151-159
Author(s):  
M. B. de Freitas-Marques ◽  
M. I. Yoshida ◽  
C. Fernandes ◽  
B. L. Rodrigues ◽  
W. N. Mussel
Keyword(s):  
Thermal Analysis ◽  
Comparative Study ◽  
Single Crystal ◽  
Hirshfeld Surface ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals [Ni(OH)3W6O18(OCH2)3CCH2OH]4−: the first tris-functionalized Anderson-type heteropolytungstate

2016 ◽  
Vol 52 (59) ◽  
pp. 9263-9266 ◽  
Author(s):  
Nadiia I. Gumerova ◽  
Alexander Roller ◽  
Annette Rompel
Keyword(s):  
Mass Spectrometry ◽  
Ir Spectroscopy ◽  
Single Crystal ◽  
Electrospray Ionization ◽  
Electrospray Ionization Mass Spectrometry ◽  
Ionization Mass Spectrometry ◽  
Ionization Mass ◽  
X Ray Diffraction ◽  
X Ray

Na2[TMA]2[Ni(OH)3W6O18(OCH2)3CCH2OH]·9H2O represents the first covalent tris-functionalized Anderson-type heteropolytungstate and was characterized by single-crystal X-ray diffraction, electrospray ionization mass spectrometry, TGA and IR spectroscopy.

1,3,5-Tris[(trimethylstannyl)ethynyl]- 1,3,5-trimethyl-1,3,5-trisilacyclohexane

2016 ◽  
Vol 71 (1) ◽  
pp. 81-84 ◽  
Author(s):  
Eugen Weisheim ◽  
Hans-Georg Stammler ◽  
Norbert W. Mitzel
Keyword(s):  
Mass Spectrometry ◽  
Ir Spectroscopy ◽  
Single Crystal ◽  
Elemental Analysis ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ft Ir ◽  
Ft Ir Spectroscopy

AbstractThe reaction of 1,3,5-triethynyl-1,3,5-trimethyl- 1,3,5-trisilacyclohexane with (dimethylamino)trimethylstannane afforded 1,3,5-tris[(trimethylstannyl)ethynyl]- 1,3,5-trimethyl-1,3,5-trisilacyclohexane with tin-functionalised ethynyl groups. The compound was characterized by single-crystal X-ray diffraction, elemental analysis, mass spectrometry, NMR and FT-IR spectroscopy.

scholarly journals Synthesis and Structure of Cu(II) Complex of 4’,4’’-Diacetylcurcumin

2020 ◽  
Vol 36 (2) ◽  
Author(s):  
Pham Chien Thang ◽  
Nguyen Viet Ha ◽  
Nguyen Hung Huy ◽  
Trieu Thi Nguyet
Keyword(s):  
Ir Spectroscopy ◽  
Single Crystal ◽  
Solvent Mixture ◽  
Bidentate Ligands ◽  
X Ray Diffraction ◽  
X Ray ◽  
Composition And Structure ◽  
Xrd Method

Reaction of 4’,4’’-diacetylcurcumin (HL) with CuCl2 ∙ 2H2O in the solvent mixture of MeOH and CH2Cl2 gives rise to the corresponding complex. The composition and structure of the resulting complex are characterized and determined by the IR spectroscopy and the Single Crystal X-ray Diffraction (SC-XRD) method. The results reveal the composition [Cu(L)2] of the complex, in which 4’,4’’-diacetylcurcumin serves as monoanionic bidentate ligands with the donor sets (O,O) of the β-diketone moieties.

scholarly journals Coordination Polymers of Scandium(III) and Thiophenedicarboxylic Acid

2021 ◽  
Vol 47 (9) ◽  
pp. 593-600
Author(s):  
A. A. Lysova ◽  
V. A. Dubskikh ◽  
K. D. Abasheeva ◽  
A. A. Vasileva ◽  
D. G. Samsonenko ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Single Crystal ◽  
Diffraction Analysis ◽  
Coordination Polymers ◽  
Elemental Analysis ◽  
Metal Organic Frameworks ◽  
X Ray Diffraction ◽  
Phase Purity ◽  
X Ray ◽  
Metal Organic

Abstract Three new metal−organic frameworks based on scandium(III) cations and 2,5-thiophenedicarboxylic acid (H2Tdc) are synthesized: [Sc(Tdc)(OH)]·1.2DMF (I), [Sc(Tdc)(OH)]·2/3DMF (II), and (Me2NH2)[Sc3(Tdc)4(OH)2]·DMF (III) (DMF is N,N-dimethylformamide). The structures of the compounds are determined by single-crystal X-ray structure analysis (CIF file CCDC nos. 2067819 (I), 2067820 (II), and 2067821 (III)). The chemical and phase purity of compound I is proved by elemental analysis, thermogravimetry, X-ray diffraction analysis, and IR spectroscopy.

Synthesis, crystal structures and magnetic and electrochemiluminescence properties of three manganese(II) complexes

2020 ◽  
Vol 76 (3) ◽  
pp. 236-243 ◽  
Author(s):  
Yating Chen ◽  
Shaonan Zhang ◽  
Yu Xiao ◽  
Shuhua Zhang
Keyword(s):  
Ir Spectroscopy ◽  
Single Crystal ◽  
Elemental Analysis ◽  
X Ray Diffraction ◽  
Magnetic Studies ◽  
One Dimensional ◽  
X Ray ◽  
Manganese Clusters ◽  
Dimensional Network ◽  
Solvothermal Methods

Three novel complexes, namely, penta-μ-acetato-bis(μ2-2-{[2-(6-chloropyridin-2-yl)hydrazinylidene]methyl}-6-methoxyphenolato)-μ-formato-tetramanganese(II), [Mn4(C13H11ClN3O2)2(C2H3O2)5.168(CHO2)0.832], 1, hexa-μ2-acetato-bis(μ2-2-{[2-(6-bromopyridin-2-yl)hydrazinylidene]methyl}-6-methoxyphenolato)tetramanganese(II), [Mn4(C13H11BrN3O2)2(C2H3O2)6], 2, and catena-poly[[μ2-acetato-acetatoaqua(μ2-2-{[2-(6-chloropyridin-2-yl)hydrazinylidene]methyl}-6-methoxyphenolato)dimanganese(II)]-μ2-acetato], [Mn2(C13H11ClN3O2)(C2H3O2)3(H2O)] n , 3, have been synthesized using solvothermal methods. Complexes 1–3 were characterized by IR spectroscopy, elemental analysis and single-crystal X-ray diffraction. Complexes 1 and 2 are tetranuclear manganese clusters, while complex 3 has a one-dimensional network based on tetranuclear Mn4(L 1)2(CH3COO)6(H2O)2 building units (L 1 is 2-{[2-(6-chloropyridin-2-yl)hydrazinylidene]methyl}-6-methoxyphenolate). Magnetic studies reveal that complexes 1–3 display dominant antiferromagnetic interactions between MnII ions through μ2-O bridges. In addition, 1–3 also display favourable electrochemiluminescence (ECL) properties.

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