scholarly journals The Catalytic Mn2+Sites in the Enolase−Inhibitor Complex:  Crystallography, Single-Crystal EPR, and DFT Calculations

2007 ◽  
Vol 129 (14) ◽  
pp. 4240-4252 ◽  
Author(s):  
Raanan Carmieli ◽  
Todd M. Larsen ◽  
George H. Reed ◽  
Samir Zein ◽  
Frank Neese ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Single Crystal ◽  
Inhibitor Complex

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.

Smart, chiral, and nonconjugated cyclohexane-based bis-salicylaldehyde hydrazides: multi-stimuli-responsive, turn-on, ratiometric, and thermochromic fluorescence, single-crystal structures via DFT calculations

2019 ◽  
Vol 7 (22) ◽  
pp. 6767-6778 ◽  
Author(s):  
Man Wang ◽  
Caiqi Cheng ◽  
Chunbo Li ◽  
Dehua Wu ◽  
Jintong Song ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Single Crystal ◽  
Crystal Structures ◽  
Stimuli Responsive ◽  
Turn On ◽  
Single Crystal Structures ◽  
Environmentally Sensitive

Multidentate and environmentally sensitive dyes show turn-on, ratiometric, and thermochromic fluorescence.

Synthesis, characterization, single crystal structure and DFT calculations of [Cu(temed)(H2O)4](1,5-napthalenedisulphonate)⋅2H2O

2014 ◽  
Vol 1067 ◽  
pp. 210-215 ◽  
Author(s):  
Raj Pal Sharma ◽  
Anju Saini ◽  
Santosh Kumar ◽  
Paloth Venugopalan ◽  
Valeria Ferretti
Keyword(s):  
Crystal Structure ◽  
Dft Calculations ◽  
Single Crystal ◽  
Single Crystal Structure

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 Study on the Reactivity of Amino Acid Chemosensor, NPFNP, with Ethanol: Structural Elucidation through Single Crystal XRD and DFT Calculations

2017 ◽  
Vol 22 (1) ◽  
pp. 16 ◽  
Author(s):  
Beena Varghese ◽  
Saleh N. Al-Busafi ◽  
Fakhr Eldin O. Suliman ◽  
Salma Al-Kindy
Keyword(s):  
Amino Acid ◽  
Dft Calculations ◽  
Single Crystal ◽  
Crystal Packing ◽  
Structural Parameters ◽  
Dft Method ◽  
Biologically Active ◽  
Central Ring ◽  
Geometrical Dimensions ◽  
Insight Into

A novel ethoxy derivative of an amino acid chemosensor, 3-naphthyl-1-phenyl-5-(2ʹ-fluoro-5ʹ-nitrophenyl)-2-pyrazoline (NPFNP), has been synthesized and characterized by different spectroscopic methods.  A single crystal of the ethoxy derivative, 3-naphthyl-1-phenyl-5-(2ʹ-ethoxy-5ʹ-nitrophenyl)-2-pyrazoline NPENP, has been obtained and characterized.  The structure holds interest as it carries biologically active pyrazoline as a central ring attaching to electron donating and withdrawing substituents. The major motivation for this work was to gain detailed insight into the structural parameters of this compound for investigating the influence of crystal packing and geometrical dimensions on optical properties. Time-dependent DFT calculations have been employed for comparing the XRD data with theoretical parameters. The results show that the DFT method at B3LYP/6-31G level can well reproduce the structure of the title compound.  

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.

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