Sythesis, single crystal X-ray analysis, and DFT calculations of te rt-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate

2021 ◽  
pp. 1-9
Author(s):  
Zhi song Yang ◽  
Xiangzhi Cai ◽  
Junjiang Chen ◽  
Yuan Shi ◽  
Pengyue Huang ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Single Crystal ◽  
X Ray

Anagostic Interactions in Alkyl-Fluorenyl-Substituted N‐Heterocyclic Carbene Complexes of Palladium(II)

2020 ◽  
Vol 73 (6) ◽  
pp. 579
Author(s):  
Hamzé Almallah ◽  
Eric Brenner ◽  
Dominique Matt ◽  
Mohamad Jahjah ◽  
Akram Hijazi ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Single Crystal ◽  
Spectroscopic Methods ◽  
Palladium Atom ◽  
Ring Plane ◽  
Carbene Complexes ◽  
X Ray ◽  
Methylene Groups ◽  
Coordination Plane

Two imidazolylidene (Im) complexes of the general formula trans-[PdX2(Im)(pyridine)] (X=Cl (2), Br (3)), in which the N-heterocyclic carbene ligand has one of its nitrogen atoms substituted by a bulky 9-propyl-9-fluorenyl group (PrF), have been prepared and fully characterised by spectroscopic methods and single-crystal X-ray structure analyses. In the solid state, the Im ring plane and the coordination plane of each complex are nearly orthogonal, thereby minimising the steric interactions between the N-substituents and the halide atoms. In both structures two methylenic C–H bonds sit near the dz2 axis point to the palladium atom, resulting in CH⋯Pd separations of 2.58/2.95Å in 2 and 2.74/2.74Å in 3. NMR measurements and DFT calculations indicate that these methylene groups are involved in anagostic CH⋯M interactions but not in significant H⋯X bonding.

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 Substituent Effects in 3,3’ Bipyrazole Derivatives. X-ray Crystal Structures, Molecular Properties and DFT Analysis

2021 ◽  
Vol 68 (3) ◽  
pp. 718-727
Author(s):  
Ibrahim Bouabdallah ◽  
Tarik Harit ◽  
Mahmoud Rahal ◽  
Fouad Malek ◽  
Monique Tillard ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Solid State ◽  
Dft Calculations ◽  
Single Crystal ◽  
Crystal Structures ◽  
Density Functional ◽  
Substituent Effects ◽  
Functional Theory ◽  
X Ray

The single crystal X-ray structure of new 1,1’-bis(2-nitrophenyl)-5,5’-diisopropyl-3,3’-bipyrazole, 1, is triclinic P I–, a = 7.7113(8), b = 12.3926(14), c = 12.9886(12) Å, α = 92.008(8), β = 102.251(8), γ = 99.655(9)°. The structural arrangement is compared to that of 5,5’-diisopropyl-3,3’-bipyrazole, 5, whose single crystal structure is found tetragonal I41/a, a = b = 11.684(1), c = 19.158(1) Å. The comparison is also extended to the structures previously determined for 1,1’-bis(2-nitrophenyl)-5,5’-propyl-3,3’-bipyrazole, 2, 1,1’-bis(4-nitrophenyl)-5,5’-diisopropyl-3,3’-bipyrazole, 3, and 1,1’-bis(benzyl)-5,5’-diisopropyl-3,3’-bipyrazole, 4. Density Functional Theory (DFT) calculations are used to investigate the molecular geometries and to determine the global reactivity parameters. The geometry of isolated molecules and the molecular arrangements in the solid state are analyzed according to the nature of the groups connected to the bipyrazole core.

Dimerization of indenocorannulene radicals: imposing stability through increasing strain and curvature

2020 ◽  
Vol 7 (22) ◽  
pp. 3591-3598 ◽  
Author(s):  
Andrey Yu. Rogachev ◽  
Yikun Zhu ◽  
Zheng Zhou ◽  
Shuyang Liu ◽  
Zheng Wei ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Single Crystal ◽  
X Ray Diffraction ◽  
X Ray ◽  
Vis Spectroscopy ◽  
Electron Reduction

One-electron reduction of bowl-shaped indenocorannulene affords a new stable dimeric dianion, as confirmed by single-crystal X-ray diffraction, NMR and UV-vis spectroscopy, and DFT calculations.

The synthesis, structure and reactivity of an imine-stabilized carboranylphosphorus(i) compound

2016 ◽  
Vol 52 (45) ◽  
pp. 7280-7283 ◽  
Author(s):  
Tek Long Chan ◽  
Zuowei Xie
Keyword(s):  
Dft Calculations ◽  
Single Crystal ◽  
X Ray ◽  
Sterically Demanding

An imine-stabilized carboranylphosphorus(i) compound has been synthesized, where the imine moiety serves as a σ donor and sterically demanding carboranyl ligand prevents the dimerization, which has been supported by single-crystal X-ray analyses, DFT calculations and reactivity studies.

Radical non-radical states of the [Ru(PIQ)] core in complexes (PIQ = 9,10-phenanthreneiminoquinone)

2016 ◽  
Vol 45 (19) ◽  
pp. 8236-8247 ◽  
Author(s):  
Sachinath Bera ◽  
Suvendu Maity ◽  
Thomas Weyhermüller ◽  
Prasanta Ghosh
Keyword(s):  
Cyclic Voltammetry ◽  
Dft Calculations ◽  
Single Crystal ◽  
Electronic States ◽  
Epr Spectra ◽  
X Ray ◽  
Structure Determinations

The electronic states of types [RuII(PIQ˙−)], [RuIII(PIQ˙−)], [RuIII2(PIQ˙−)2], [RuIII2(PIQ˙−)(PIQ)] and [RuIII(PIQ)] (PIQ = 9,10-phenanthreneiminoquinone) were substantiated by the single crystal X-ray structure determinations, EPR spectra, cyclic voltammetry, DFT calculations and compared with those of 9,10-phenanthrenequinone (PQ) analogues.

Unveiling the relative stability and proton binding of non-classical Wells–Dawson isomers of [(NaF6)W18O54(OH)2]7− and [(SbO6)W18O54(OH)2]9−: a DFT study

2017 ◽  
Vol 46 (46) ◽  
pp. 16145-16158 ◽  
Author(s):  
Fu-Qiang Zhang ◽  
Jin-Ping Gao ◽  
Li-Kai Yan ◽  
Wei Guan ◽  
Ru-Xin Yao ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Single Crystal ◽  
Relative Stability ◽  
Dft Study ◽  
Single Crystal Diffraction ◽  
Proton Binding ◽  
X Ray

Different behaviors of two Wells–Dawson (WD) species and their proton inclusion energies were revealed by DFT calculations and verified by X-ray single crystal diffraction studies.

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