QUANTUM CHEMICAL CALCULATION OF THE MOLECULAR ELECTRONIC STRUCTURE OF BICYCLO[6.1.0]NONANE BY THE AB INITIO METHOD

For the first time quantum chemical calculation of a molecule of bicyclo[6,1,0]nonane is executed by method AB INITIO in base 6-311G** with optimization of geometry on all parameters. The optimized geometrical and electronic structure of this compound is received. Acid power of bicyclo[6,1,0]nonane...

Full description

Saved in:
Bibliographic Details
Published inAdvances in sustainable petroleum engineering science Vol. 6; no. 2; p. 165
Main Authors Babkin, V A, Andreev, D S
Format Journal Article
LanguageEnglish
Published Hauppauge Nova Science Publishers, Inc 01.01.2014
Subjects
Acidity
Electronic structure
Mathematical analysis
Molecular electronics
Molecular structure
Optimization
Organic chemicals
Petroleum engineering
Quantum chemistry
Quantum physics
Online AccessGet full text

Cover

More Information
Summary:For the first time quantum chemical calculation of a molecule of bicyclo[6,1,0]nonane is executed by method AB INITIO in base 6-311G** with optimization of geometry on all parameters. The optimized geometrical and electronic structure of this compound is received. Acid power of bicyclo[6,1,0]nonane is theoretically appreciated. It is established, than it to relate to a class of very weak H-acids (pKa=+34, where pKa-universal index of acidity).
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1937-7991
2374-0434