QUANTUM CHEMICAL CALCULATION OF THE MOLECULAR ELECTRONIC STRUCTURE OF BICYCLO[5.1.0]OCTANE BY THE AB INITIO METHOD

For the first time quantum chemical calculation of a molecule of bicyclo[5,1,0]octane 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[5,1,0]octane...

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Bibliographic Details
Published inAdvances in sustainable petroleum engineering science Vol. 6; no. 2; p. 149
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
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Summary:For the first time quantum chemical calculation of a molecule of bicyclo[5,1,0]octane 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[5,1,0]octane 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).
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ISSN:1937-7991
2374-0434