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.

scholarly journals A Covalent Organic Cage Compound Acting as a Supramolecular Shadow Mask for the Regioselective Functionalization of C60

2020 ◽  
Author(s):  
Viktoria Leonhardt ◽  
Stefanie Fimmel ◽  
Ana-Maria Krause ◽  
Florian Beuerle
Keyword(s):  
Mass Spectrometry ◽  
Single Crystal ◽  
High Selectivity ◽  
Shadow Mask ◽  
X Ray Diffraction ◽  
X Ray ◽  
Trigonal Bipyramidal ◽  
Cage Compound ◽  
Vis Spectroscopy ◽  
Regioselective Functionalization

<div><div><div><p>A trigonal-bipyramidal covalent organic cage compound serves as an efficient host to form stable 1:1-complexes with C60 and C70. Fullerene encapsulation has been comprehensively studied by NMR and UV/Vis spectroscopy, mass spectrometry as well as single-crystal X-ray diffraction. Exohedral functionalization of encapsulated C60 via threefold Prato reaction revealed high selectivity for the symmetry-matched all-trans-3 addition pattern.</p></div></div></div>

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 Studies on the growth and characterization of L-cysteine hydrogen fluoride single crystal

2019 ◽  
Vol 37 (3) ◽  
pp. 304-309
Author(s):  
Azeezaa Varsha Mohammed ◽  
Suresh Sagadevan
Keyword(s):  
Single Crystal ◽  
Hydrogen Fluoride ◽  
Grown Crystal ◽  
Optical Band Gap ◽  
Second Harmonic ◽  
X Ray Diffraction ◽  
X Ray ◽  
Vis Spectroscopy ◽  
Ft Ir

AbstractL-cysteine hydrogen fluoride (LCHF) single crystals were grown from aqueous solution. Single crystal X-ray diffraction, FT-IR, UV-Vis-NIR, and TG-DTA were used to test the grown crystals. The specimen dielectric and mechanical behaviors were also studied. Powder X-ray diffraction of the grown crystal was recorded and indexed. The optical properties of the LCHF crystal were determined using UV-Vis spectroscopy. It was found that the optical band gap of LCHF was 4.8 eV. The crystal functional groups were identified using FT-IR. Second harmonic generation (SHG) efficiency of the LCHF was three times higher than that of KDP. The dielectric constant, dielectric loss and AC conductivity were measured at different frequencies and temperatures.

Synthesis, characterization and electrochemistry of bismuth porphyrins: X-ray crystal structure of (OEP)Bi(SO3CF3)

2000 ◽  
Vol 04 (03) ◽  
pp. 261-270 ◽  
Author(s):  
LYDIE MICHAUDET ◽  
DOMINIQUE FASSEUR ◽  
ROGER GUILARD ◽  
ZHONGPING OU ◽  
KARL M. KADISH ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Electrostatic Interactions ◽  
Free Base ◽  
X Ray Diffraction ◽  
X Ray ◽  
H Nmr ◽  
Vis Spectroscopy ◽  
Bismuth Salts ◽  
Porphyrin Macrocycles

The metalation of several free base porphyrins by the bismuth salts Bi(NO3)3 and Bi(SO3CF3)3 in DMF or pyridine is described. The resulting stable Bi(III) porphyrin complexes are characterized by electrochemistry, 1H NMR and UV-vis spectroscopy. The structure of ( OEP ) Bi ( SO 3 CF 3) was also determined by single-crystal X-ray diffraction and shows that ( OEP ) Bi ( SO 3 CF 3) exists as a dimer which is stabilized by electrostatic interactions in which the two [(OEP)Bi]+ cations are linked via oxygen atoms of two symmetrically related [Formula: see text] anions, leading to a heptacoordinated bismuth center. Electrochemical oxidation of ( OEP ) Bi ( SO 3 CF 3) and ( T p TP ) Bi ( SO3CF3 ) shows that only the porphyrin macrocycles are oxidized.

scholarly journals Synthesis, Characterization, Crystal Structures, and Urease Inhibition of Copper(II) and Zinc(II) Complexes Derived from Benzohydrazones

2020 ◽  
Vol 67 (4) ◽  
pp. 1155-1162
Author(s):  
Fu-Ming Wang ◽  
Li-Jie Li ◽  
Guo-Wei Zang ◽  
Tong-Tong Deng ◽  
Zhong-Lu You
Keyword(s):  
Single Crystal ◽  
Urease Inhibition ◽  
X Ray Diffraction ◽  
Inhibitory Effects ◽  
Strong Activity ◽  
X Ray ◽  
Trigonal Bipyramidal ◽  
Metal Atoms ◽  
Vis Spectroscopy ◽  
Crystal Structural

A new copper(II) complex [Cu(L1)(NCS)(CH3OH)] (1) and a new zinc(II) complex [ZnCl2(HL2)] · CH3OH (2), derived from 4-bromo-N’-(pyridin-2-ylmethylene)benzohydrazide (HL1) and 4-methoxy-N’-(pyridin-2-ylmethylene)benzohydrazide (HL2), were prepared and characterized by elemental analysis, IR and UV-Vis spectroscopy and single crystal X-ray diffraction. The hydrazone HL1 coordinates to the Cu atom in enolate form, while the hydrazone HL2 coordinates to the Zn atom in carbonyl form. Single crystal structural analyses indicate that the hydrazones coordinate to the metal atoms through the pyridine N, imino N, and enolate/carbonyl O atoms. The Cu atom in complex 1 is in square pyramidal coordination, and the Zn atom in complex 2 is in trigonal-bipyramidal coordination. The inhibitory effects of the complexes on Jack bean urease were studied, which show that the copper complex has strong activity on urease.

scholarly journals Synthesis, X-ray structure and DFT calculation of magnetic properties of binuclear Ni(II) complex with tridentate hydrazone-based ligand

2020 ◽  
Vol 85 (10) ◽  
pp. 1279-1290
Author(s):  
Tanja Keskic ◽  
Dusanka Radanovic ◽  
Andrej Pevec ◽  
Iztok Turel ◽  
Maja Gruden ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Dft Calculations ◽  
Single Crystal ◽  
Dft Calculation ◽  
Diffraction Method ◽  
X Ray Diffraction ◽  
X Ray

Abstract: Binuclear double end-on azido bridged Ni(II) complex (1) with composition [Ni2L2(?-1,1-N3)2(N3)2]?6H2O, (L = (E)-N,N,N-trimethyl-2-oxo-2-(2- -(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-amin) was synthesized and characterized by single-crystal X-ray diffraction method. Ni(II) ions are hexacoordinated with the tridentate heteroaromatic hydrazone-based ligand and three azido ligands (one terminal and two are end-on bridges). DFT calculations revealed that coupling between two Ni(II) centers is ferromagnetic in agreement with binuclear Ni(II) complexes with similar structures.

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