First neutral dinuclear cobalt complex formed by bridging [μ-O2P(H)R]– ligands: synthesis, X-ray crystal structure and quantum-chemical study

2015 ◽  
Vol 25 (1) ◽  
pp. 27-28 ◽  
Author(s):  
Dmitry G. Yakhvarov ◽  
Ekaterina A. Trofimova ◽  
Alexey B. Dobrynin ◽  
Tatiana P. Gerasimova ◽  
Sergey A. Katsyuba ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Quantum Chemical ◽  
Cobalt Complex ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
X Ray

Synthesis, X-ray crystal structure and quantum-chemical study of new dinuclear cobalt complex {Co2[mmm-O2P(H)Mes]2(bpy)4}Br2

2013 ◽  
Vol 23 (3) ◽  
pp. 135-136 ◽  
Author(s):  
Ekaterina A. Trofimova ◽  
Alexey B. Dobrynin ◽  
Tatiana P. Gerasimova ◽  
Sergey A. Katsyuba ◽  
Oleg G. Sinyashin ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Quantum Chemical ◽  
Cobalt Complex ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
X Ray

A 'Butterfly'-shaped Water Tetramer in a Cu4 Complex Supported by a Hydrazone Ligand: Synthesis, Crystal Structure, Magnetic Properties, and Quantum Chemical Study

2009 ◽  
Vol 62 (12) ◽  
pp. 1614 ◽  
Author(s):  
Sambuddha Banerjee ◽  
Soma Sen ◽  
Joy Chakraborty ◽  
Ray J. Butcher ◽  
Carlos J. Gómez García ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Quantum Chemical ◽  
Condensation Product ◽  
Variable Temperature ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Coupling Constants ◽  
Spectroscopic Techniques ◽  
Hydrazone Ligand ◽  
X Ray

A potentially tetradentate NOOO donor hydrazone ligand, LH2 (condensation product of benzhydrazide with O-vanillin) generates a tetranuclear CuII complex [Cu4(L)4]·4H2O (1), whose void spaces are occupied by water tetramers presenting a ‘butterfly’ conformation with the highest dihedral angle reported to date, as revealed by its X-ray crystal structure. 1 has also been characterized using various spectroscopic techniques, including IR, UV-vis, and elemental analysis. Variable temperature magnetic susceptibility measurements reveal the presence of moderate antiferromagnetic intra-tetramer coupling between the four CuII centres connected through simple oxo groups of the hydrazone ligand with two different coupling constants (J1 = –61.7(3) cm–1 and J2 = –92(1) cm–1) corresponding to the two different CuII tetramers identified in the X-ray structure. We also report a quantum chemical study (MP2(full)/6–311+G(3df,2p)//B3LYP/6–311+G(3df,2p)) to calculate the stability of the water tetramers.

Invariant and Variable Supramolecular Self-Assembly in 6-Substituted Uracil Derivatives: Insights from X-ray Structures and Quantum Chemical Study

2021 ◽  
Author(s):  
Lamya H. Al-Wahaibi ◽  
Sai Ramya Sree Bysani ◽  
Samar S. Tawfik ◽  
Mohammed S. M. Abdelbaky ◽  
Santiago Garcia-Granda ◽  
...  
Keyword(s):  
Self Assembly ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
X Ray ◽  
Uracil Derivatives

X-ray diffraction and quantum-chemical study of 3-(1,3-dioxolan-2-yl)-4,6-dinitrobenzo[d]isoxazole

2003 ◽  
Vol 52 (10) ◽  
pp. 2095-2099 ◽  
Author(s):  
A. A. Korlyukov ◽  
A. M. Starosotnikov ◽  
K. A. Lyssenko ◽  
S. A. Shevelev ◽  
M. Yu. Antipin
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
X Ray Diffraction ◽  
X Ray

2-(2′-pyridyl)quinoxaline (L) as a bidentate ligand: crystal structure, magnetic properties and quantum chemical study of [Cu2Cl4L2]

Polyhedron ◽  
1994 ◽  
Vol 13 (23) ◽  
pp. 3209-3218 ◽  
Author(s):  
Evangelos G Bakalbassis ◽  
Jerzy Mrozinski ◽  
Spyros P Perlepes ◽  
Nick Hadjiliadis ◽  
Franzeska Lianza ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Magnetic Properties ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Bidentate Ligand

ChemInform Abstract: Oxidation of 1-Hydrazino-3,3-dimethyl-3,4-dihydroisoquinoline. X-Ray, Spectroscopic and Quantum Chemical Study of 3,3-Dimethyl-3,4- dihydroisocarbostryryl Azine Structure.

ChemInform ◽  
2010 ◽  
Vol 27 (22) ◽  
pp. no-no
Author(s):  
V. I. SOKOL ◽  
M. A. RYABOV ◽  
N. YU. MERKUR'EVA ◽  
V. V. DAVYDOV ◽  
YU. V. SHKLYAEV ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
X Ray

X-ray diffraction, magnetochemical, and quantum chemical study of the structure and properties of binuclear copper(II) complexes

2012 ◽  
Vol 82 (11) ◽  
pp. 1770-1776 ◽  
Author(s):  
S. A. Nikolaevskii ◽  
A. S. Burlov ◽  
A. S. Bogomyakov ◽  
V. G. Vlasenko ◽  
D. A. Garnovskiy ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Structure And Properties ◽  
X Ray Diffraction ◽  
Binuclear Copper ◽  
X Ray
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