Electronic and bonding properties of (polyamine)copper(II) complexes studied by experimental and quantum-chemical methods

1985 ◽  
Vol 24 (22) ◽  
pp. 3548-3553 ◽  
Author(s):  
Evangelos G. Bakalbassis ◽  
Jerzy Mrozinski ◽  
Constantinos A. Tsipis
Keyword(s):  
Quantum Chemical ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Bonding Properties

Spectral and bonding properties of bis(N,N-disubstituted-dithiocarbamato)iron(III)dihalide complexes studied by experimental and EHMO quantum-chemical methods

1985 ◽  
Vol 63 (11) ◽  
pp. 3249-3255 ◽  
Author(s):  
George A. Katsoulos ◽  
Constantinos A. Tsipis ◽  
Fotios D. Vakoulis
Keyword(s):  
Magnetic Susceptibility ◽  
Thermogravimetric Analysis ◽  
Quantum Chemical ◽  
Analysis Data ◽  
Spectroscopic Methods ◽  
Chemical Methods ◽  
Magnetic Systems ◽  
Quantum Chemical Methods ◽  
Bonding Properties ◽  
New Compounds

A new series of homobinuclear iron(III) halobisdithiocarbamate complexes antiferromagnetically coupled through a molecular halogen bridging unit has been synthesised and studied. The complexes have been characterized chemically and by spectroscopic methods and magnetic susceptibility measurements. The volatility characteristics and thermogravimetric analysis data for the new compounds are also studied. Finally, quantum-chemical calculations have been used to provide a qualitative guide to the possible pathways for the superexchange processes observed in these molecular magnetic systems, as well as to interpret their electronic spectra.

scholarly journals Energetics of LOHC: Structure-Property Relationships from Network of Thermochemical Experiments and in Silico Methods

Hydrogen ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 101-121
Author(s):  
Sergey P. Verevkin ◽  
Vladimir N. Emel’yanenko ◽  
Riko Siewert ◽  
Aleksey A. Pimerzin
Keyword(s):  
In Silico ◽  
Quantum Chemical ◽  
Structure Property ◽  
Chemical Methods ◽  
Key Technology ◽  
Structure Property Relationships ◽  
Quantum Chemical Methods ◽  
Dehydrogenation Reactions ◽  
Storage Technologies ◽  
In Silico Methods

The storage of hydrogen is the key technology for a sustainable future. We developed an in silico procedure, which is based on the combination of experimental and quantum-chemical methods. This method was used to evaluate energetic parameters for hydrogenation/dehydrogenation reactions of various pyrazine derivatives as a seminal liquid organic hydrogen carriers (LOHC), that are involved in the hydrogen storage technologies. With this in silico tool, the tempo of the reliable search for suitable LOHC candidates will accelerate dramatically, leading to the design and development of efficient materials for various niche applications.

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