Features of the molecular structure of organochromiumoxane yttriumoxane alumoxane oligomers

Geometric parameters of one of the probable molecular structures of amorphous organochromiumoxane yttriumoxane alumoxane oligomers have been calculated using self-consistent field methods (Hartree—Fock method) and semi-empirical PM3 method in the HyperChem 6.01 software package. Bond lengths, valenc...

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Bibliographic Details
Published in:Russian chemical bulletin 2021-07, Vol.70 (7), p.1275-1280
Main Authors: Shcherbakova, G. I., Shaukhin, M. K., Kirilin, A. D., Storozhenko, P. A.
Format: Article
Language:English
Subjects:
Amorphous structure
Angles (geometry)
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
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Inorganic Chemistry
Mathematical analysis
Molecular structure
Oligomers
Organic Chemistry
Quantum chemistry
Self consistent fields
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Summary:Geometric parameters of one of the probable molecular structures of amorphous organochromiumoxane yttriumoxane alumoxane oligomers have been calculated using self-consistent field methods (Hartree—Fock method) and semi-empirical PM3 method in the HyperChem 6.01 software package. Bond lengths, valence angles, and the results of quantum-chemical calculations of the total energy for the selected molecular structure of the amorphous oligomer are presented.
ISSN:1066-5285
1573-9171
DOI:10.1007/s11172-021-3211-6