Crystal structure of octabromoditechnetate(iii) and a multi-configurational quantum chemical study of the δ→δ* transition in quadruply bonded [M2X8]2− dimers (M = Tc, Re; X = Cl, Br)

2009 ◽  
pp. 5954 ◽  
Author(s):  
Frederic Poineau ◽  
Laura Gagliardi ◽  
Paul M. Forster ◽  
Alfred P. Sattelberger ◽  
Kenneth R. Czerwinski
Keyword(s):  
Crystal Structure ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

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

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.

Quantum chemical study of phenylcarbamates possessing local anaesthetic activity. Effect of hydration on stable conformations of 1-[2-(2-methoxyphenylcarbamoyloxy)ethyl]piperidine and its cation

1987 ◽  
Vol 52 (7) ◽  
pp. 1879-1887 ◽  
Author(s):  
Milan Remko ◽  
Ivan Sekerka
Keyword(s):  
Crystal Structure ◽  
Structure Data ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Crystal Structure Data ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Quantum Chemical Method ◽  
Activity Effect ◽  
Isolated Species

The PCILO quantum chemical method was applied to the study of 1-[2-(2-methoxyphenylcarbamoyloxy)ethyl]piperidine (B), its cation (BH+), and hydrofluoride (BHF). For B and BH+, their principal hydration sites were established. Conformation maps of the hydrated molecules were plotted based on the “supermolecule” concept and compared with those of the isolated species. As compared to the nonhydrated molecules, the hydrated B and BH+ have a considerably smaller tendency to assume one preferred conformation. The preferred conformation of isolated molecule of BHF as obtained by the PCILO calculation agrees well with crystal structure data of the structurally related heptacaine hydrochloride.

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

A quantum-chemical study of PVA crystal structure

1993 ◽  
pp. 1405-1408
Author(s):  
Takahiro Ishii ◽  
Shigetoshi Amiya ◽  
Hiromichi Kurosu ◽  
Isao Ando
Keyword(s):  
Crystal Structure ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study
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