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CNDO study of the properties of the OH group

Authors :
E. P. Smirnov
A. A. Tsyganenko
Source :
Reaction Kinetics and Catalysis Letters. 7:425-429
Publication Year :
1977
Publisher :
Springer Science and Business Media LLC, 1977.

Abstract

Using the CNDO method, a number of hydroxy-containing systems were calculated. The results are compared with IR spectroscopic data on the frequencies and acidity of surface OH groups and their dependence on the electronegativity of the atom to which the OH group is bonded.

Subjects

Subjects :
CNDO/2
Electronegativity
Computational chemistry
Group (periodic table)
Chemistry
Physical and Theoretical Chemistry
Catalysis

Details

ISSN :
15882837 and 01331736
Volume :
7
Database :
OpenAIRE
Journal :
Reaction Kinetics and Catalysis Letters
Accession number :
edsair.doi...........186b8253f5301de2c58a8eb953b07c46
Full Text :
https://doi.org/10.1007/bf02073831
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