Synthesis, Characterization, and Theoretical Studies of cis-Dichloridobis(8-quinolinethiolato)tin(IV) and bis(8-Sulfanylquinolinium) Hexachloridostannate(IV) Derivatives

2020 ◽  
Vol 73 (12) ◽  
pp. 1128
Author(s):  
Rajesh Deka ◽  
Arup Sarkar ◽  
Harkesh B. Singh ◽  
Peter C. Junk ◽  
David R. Turner ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Single Crystal ◽  
Dimethyl Sulfoxide ◽  
Molecular Structures ◽  
Theoretical Studies ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structural Characterisation ◽  
Structure Properties

The structural characterisation of bis(8-sulfanylquinolinium) hexachloridostannate(iv) (2) is reported and the variable reaction behaviour of this compound in different solvents has been explored. In particular, attempted recrystallization of 2 from chloroform and dichloromethane affords two polymorphs of cis-dichloridobis(8-quinolinethiolato)tin(iv), 3m and 3t, respectively. Attempted recrystallization of 2 from methanol gives crystals of 8,8′-dithiodiquinolinium hexachloridostannate(iv) 4. When 2 is dissolved in dimethyl sulfoxide in the presence of air, it undergoes oxidation to afford diquinolinyl-8,8′-disulfide 5. The molecular structures of the isolated compounds 2–4 are unambiguously authenticated by single crystal X-ray diffraction studies. The electronic structure properties of all the isolated compounds 2–4 are thoroughly studied by DFT calculations.

scholarly journals A SF5 Derivative of Triphenylphosphine as an Electron-Poor Ligand Precursor for Rh and Ir Complexes

Molecules ◽  
2020 ◽  
Vol 25 (17) ◽  
pp. 3977
Author(s):  
Maria Talavera ◽  
Silke Hinze ◽  
Thomas Braun ◽  
Reik Laubenstein ◽  
Roy Herrmann
Keyword(s):  
Dft Calculations ◽  
Cone Angle ◽  
Molecular Structures ◽  
Theoretical Studies ◽  
Rhodium Complexes ◽  
Coupling Constant ◽  
X Ray Diffraction ◽  
X Ray ◽  
Experimental And Theoretical Studies

The synthesis of the triarylphosphine, P(p-C6H4SF5)3 containing a SF5 group, has been achieved. The experimental and theoretical studies showed that P(p-C6H4SF5)3 is a weaker σ-donor when compared with other substituted triarylphosphines, which is consistent with the electron-withdrawing effect of the SF5 moiety. The studies also revealed a moderate air stability of the phosphine. The σ-donor capabilities of P(p-C6H4SF5)3 were estimated from the phosphorus-selenium coupling constant in SeP(p-C6H4SF5)3 and by DFT calculations. The behavior of P(p-C6H4SF5)3 as ligand has been investigated by the synthesis of the iridium and rhodium complexes [MCl(COD){P(p-C6H4SF5)3}], [MCl(CO)2{P(p-C6H4SF5)3}2] (M = Ir, Rh), or [Rh(µ-Cl)(COE){P(p-C6H4SF5)3}]2, and the molecular structures of [IrCl(COD){P(p-C6H4SF5)3}] and [Rh(µ-Cl)(COE){P(p-C6H4SF5)3}]2 were determined by single X-ray diffraction. The structures revealed a slightly larger cone angle for P(p-C6H4SF5)3 when compared to other para-substituted triarylphosphines.

Lewis-Base Adducts of Group 1B Metal(I) Compounds. XXI The Crystal and Molecular Structures of the Unsolvated Forms of Dibromotris(triphenylphosphine)dicopper(I) and 'step' Tetrabromotetrakis(triphenyl-phosphine)tetracopper(I)

1985 ◽  
Vol 38 (8) ◽  
pp. 1243 ◽  
Author(s):  
JC Dyason ◽  
LM Engelhardt ◽  
C Pakawatchai ◽  
PC Healy ◽  
AH White
Keyword(s):  
Single Crystal ◽  
Crystal Structures ◽  
Molecular Structures ◽  
Lewis Base ◽  
Crystal Data ◽  
X Ray Diffraction ◽  
Triphenyl Phosphine ◽  
X Ray ◽  
Crystal And Molecular Structures

The crystal structures of the title compounds have been determined by single-crystal X-ray diffraction methods at 295 K. Crystal data for (PPh3)2CuBr2Cu(PPh3) (1) show that the crystals are iso-morphous with the previously studied chloro analogue, being monoclinic, P21/c, a 19.390(8), b 9.912(5), c 26.979(9) Ǻ, β 112,33(3)°; R 0.043 for No 3444. Cu( trigonal )- P;Br respectively are 2.191(3); 2.409(2), 2.364(2) Ǻ. Cu(tetrahedral)- P;Br respectively are 2.241(3), 2.249(3); 2.550(2), 2.571(2) Ǻ. Crystals of 'step' [PPh3CuBr]4 (2) are isomorphous with the solvated bromo and unsolvated iodo analogues, being monoclinic, C2/c, a 25.687(10), b 16.084(7), c 17.815(9) Ǻ, β 110.92(3)°; R 0.072 for No 3055. Cu( trigonal )- P;Br respectively are 2.206(5); 2.371(3), 2.427(2) Ǻ. Cu(tetrahedral)- P;Br are 2.207(4); 2.446(2), 2.676(3), 2.515(3) Ǻ.

Disordered misfit [Ca2CoO3][CoO2]1.62 structure revisited via a new intrinsic modulation

2008 ◽  
Vol 64 (2) ◽  
pp. 144-153 ◽  
Author(s):  
Hervé Muguerra ◽  
Dominique Grebille ◽  
Françoise Bourée
Keyword(s):  
Electronic Structure ◽  
Single Crystal ◽  
Diffraction Experiment ◽  
X Ray Diffraction ◽  
Neutron Diffraction Experiment ◽  
X Ray ◽  
Structural Modifications ◽  
Local Ordering ◽  
Powder Neutron Diffraction ◽  
Modulation Vector

The structure of the thermoelectric lamellar misfit cobalt oxide [Ca2CoO3][CoO2]1.62 was refined again using single-crystal X-ray diffraction data. A new commensurate intrinsic modulation was observed involving a modulation vector orthogonal to the misfit direction (⅔,0,−⅓). The five-dimensional superspace group is C2/m(1δ0)(α0γ)gm and the structure was solved using a commensurate approximation. A new model is given involving an occupation modulation of the split sites of the [CoO] layer. This [CoO] layer can be described by triple chains running along b. The residual disorder along b can then be explained by the assumption of a local ordering with two types of clusters: CoO2 and Co5O4. A powder neutron diffraction experiment confirmed the ordering evidenced by the single-crystal X-ray diffraction study, but was not sufficient by itself to deal with this double modulated scheme. The new intrinsic modulation is destroyed by partial metal substitutions in the [CoO] layer. The structural modifications of this layer directly influence the physical properties which are related to the electronic structure of the [CoO2] layers.

scholarly journals Crystal structure, homogeneity range and electronic structure of rhombohedral γ-Mn5Al8

2017 ◽  
Vol 232 (7-9) ◽  
Author(s):  
Srinivasa Thimmaiah ◽  
Zachary Tener ◽  
Tej N. Lamichhane ◽  
Paul C. Canfield ◽  
Gordon J. Miller
Keyword(s):  
Crystal Structure ◽  
Phase Diagram ◽  
Electronic Structure ◽  
Single Crystal ◽  
Single Crystals ◽  
Homogeneity Range ◽  
X Ray Diffraction ◽  
X Ray ◽  
Eds Analysis

AbstractThe γ-region of the Mn–Al phase diagram between 45 and 70 at.% Al was re-investigated by a combination of powder and single crystal X-ray diffraction as well as EDS analysis to establish the distribution of Mn and Al atoms. Single crystals of γ-Mn

Structural analysis of Gd6FeBi2 from single-crystal X-ray diffraction methods and electronic structure calculations

2019 ◽  
Vol 75 (5) ◽  
pp. 562-567 ◽  
Author(s):  
Jiliang Zhang ◽  
Yong-Mook Kang ◽  
Guangcun Shan ◽  
Svilen Bobev
Keyword(s):  
Electronic Structure ◽  
Single Crystal ◽  
First Principles ◽  
Earth Metal ◽  
Magnetic Ordering ◽  
Additional Contribution ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
Magnetic Exchange ◽  
X Ray

The crystal structure of the gadolinium iron bismuthide Gd6FeBi2 has been characterized by single-crystal X-ray diffraction data and analyzed in detail using first-principles calculations. The structure is isotypic with the Zr6CoAl2 structure, which is a variant of the ZrNiAl structure and its binary prototype Fe2P (Pearson code hP9, Wyckoff sequence g f d a). As such, the structure is best viewed as an array of tricapped trigonal prisms of Gd atoms centered alternately by Fe and Bi. The magnetic-ordering temperature of this compound (ca 350 K) is much higher than that of other rare-earth metal-rich phases with the same or related structures. It is also higher than the ordering temperature of many other Gd-rich ternary phases, where the magnetic exchange is typically governed by Ruderman–Kittel–Kasuya–Yosida (RKKY) interactions. First-principles calculations reveal a larger than expected Gd magnetic moment, with the additional contribution arising from the Gd 5d electrons. The electronic structure analysis suggests strong Gd 5d–Fe 3d hybridization to be the cause of this effect, rather than weak interactions between Gd and Bi. These details are of importance for understanding the magnetic response and explaining the high ordering temperature in this material.

scholarly journals Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea

2015 ◽  
Vol 2015 ◽  
pp. 1-5 ◽  
Author(s):  
Ataf A. Altaf ◽  
Adnan Shahzad ◽  
Zarif Gul ◽  
Sher A. Khan ◽  
Amin Badshah ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Single Crystal ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Model Support

1,3-Diisobutyl thiourea was synthesized and characterized by single crystal X-ray diffraction. It gives a monoclinic (α=γ= 90 andβ  ≠90) structure with the space group P21/c. The unit cell dimensions area= 11.5131 (4) Å,b= 9.2355 (3) Å,c= 11.3093 (5) Å,α= 90°,β= 99.569° (2),γ= 90°,V= 1185.78 (8) Å3, andZ= 4. The crystal packing is stabilized by intermolecular (N–H⋯S) hydrogen bonding in the molecules. The optimized geometry and Mullikan's charges of the said molecule calculated with the help of DFT using B3LYP-6-311G model support the crystal structure.

scholarly journals Platinum(II) Complex of Benzimidazole-Derived N-Heterocyclic Carbene: Synthesis, Characterization, and Photophysical Properties

2021 ◽  
Vol 37 (1) ◽  
Author(s):  
Nguyen Van Ha ◽  
Trieu Thi Nguyet ◽  
Doan Thanh Dat
Keyword(s):  
Electronic Structure ◽  
Magnetic Resonance ◽  
Dft Calculations ◽  
Photophysical Properties ◽  
X Ray Diffraction ◽  
One Pot ◽  
Emission Process ◽  
X Ray ◽  
Absorption Shoulder ◽  
Uv Lamp

Platinum(II) complex of benzimidazole-derived N-heterocyclic carbene with formula [PtCl2(DMSO)(bimy)] was successfully synthesized via one pot reaction between 1,3-diisopropyl benzimidazolium (bimy×HBr), Ag2O and [PtCl2(DMSO)] (DMSO = dimethyl sulfoxide). The complex was characterized by means of multinuclear (1H and 13C{1H}) magnetic resonance and single crystal X-ray diffraction (XRD). The UV-Vis absorption spectra of the compound show an absorption shoulder above 300 nm. Under excitation by 285 nm UV lamp, solution of the compound in DCM is highly emissive showing emission maxima at around 410 nm. DFT calculations were also carried out for the complex to gain insight on its electronic structure and the nature of electronic transition involved in the absorption/emission process.

Sign in / Sign up

Export Citation Format

Share Document