On the stability of copper(II) organic compounds with the σ bond Cu-C: A quantum-chemical study

2009 ◽  
Vol 426 (2) ◽  
pp. 143-145 ◽  
Author(s):  
E. N. Golubeva ◽  
G. M. Zhidomirov ◽  
A. I. Kokorin
Keyword(s):  
Organic Compounds ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
The Stability

A Quantum-chemical Study of the Corrosion Inhibition of Iron by Means of Aniline Derivatives in Hydrochloric Acid

CORROSION ◽  
1976 ◽  
Vol 32 (5) ◽  
pp. 183-187 ◽  
Author(s):  
JAN VOSTA ◽  
JAROSLAV ELIASEK ◽  
PETR KNIZEK
Keyword(s):  
Hydrochloric Acid ◽  
Quantum Chemistry ◽  
Organic Compounds ◽  
Corrosion Inhibition ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Electrochemical Corrosion ◽  
Chemical Study ◽  
Substituted Anilines ◽  
Inhibition Process

Abstract When various properties of organic compounds are to be expressed, it is necessary to explore the connection between their experiment and theory. To determine the mechanism of the inhibition process by organic materials, the electron structure of a set of organic compounds is studied and correlated with their electrochemical corrosion measurements. This paper discusses the inhibition of corrosion in 5% hydrochloric acid by means of p-substituted anilines with respect to quantum chemistry.

A quantum chemical study on the stability of [3n]-allenophanes (n = 2–4)

2000 ◽  
Vol 2 (10) ◽  
pp. 2205-2210 ◽  
Author(s):  
Carsten Kind ◽  
Markus Reiher ◽  
Johannes Röder ◽  
Bernd A. Hess
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
The Stability

The stability of η2-H2borane complexes – a theoretical investigation

2014 ◽  
Vol 43 (36) ◽  
pp. 13571-13577 ◽  
Author(s):  
László Könczöl ◽  
Gábor Turczel ◽  
Tamás Szpisjak ◽  
Dénes Szieberth
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Nbo Analysis ◽  
Electronic Effects ◽  
Electronic Effects Of Substituents ◽  
New Type ◽  
The Stability ◽  
Mo Theory

A comprehensive quantum chemical study reveals the electronic structure and stability of novel η2-H2BR3complexes. The electronic effects of substituents are investigated using NBO analysis and MO theory. A new type of natural pentavalent borane compound is also presented.

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