Quantum-chemical calculation of olefins branched in the β-position in toluene by the DFT method
https://doi.org/10.35164/0554-2901-2026-02-30-33
Abstract
For the first time, the quantum chemical calculation of the 4-methylpentene-1, 4-methylhexene-1, 4,4-dimethylpentene-1 molecule in toluene was performed using the classical DFT method. Their acid strength is theoretically estimated (pKa = 30–29). It has been established that the studied olefins belong to the class of very weak H-acids (pKa > 14).
About the Authors
V. A. Babkin
Sebryakovsky Branch of Volgograd State Technical University
Russian Federation
Russian Federation
Mikhaylovka, Volgograd region
A. V. Chulkova
Sebryakovsky Branch of Volgograd State Technical University
Russian Federation
Russian Federation
Mikhaylovka, Volgograd region
A. P. Senichkina
Sebryakovsky Branch of Volgograd State Technical University
Russian Federation
Russian Federation
Mikhaylovka, Volgograd region
E. D. Sboychakova
Sebryakovsky Branch of Volgograd State Technical University
Russian Federation
Russian Federation
Mikhaylovka, Volgograd region
D. S. Andreev
Sebryakovsky Branch of Volgograd State Technical University
Russian Federation
Russian Federation
Mikhaylovka, Volgograd region
N. S. Minaev
Sebryakovsky Branch of Volgograd State Technical University
Russian Federation
Russian Federation
Mikhaylovka, Volgograd region
V. S. Belousova
I.M. Sechenov First Moscow State Medical University
Russian Federation
Russian Federation
Moscow
M. I. Artsis
Institute of Biochemical Physics of the Russian Academy of Sciences
Russian Federation
Russian Federation
Moscow
A. E. Kharlov
Lomonosov Moscow State University
Russian Federation
Russian Federation
Moscow
E. S. Titova
Volgograd State Technical University
Russian Federation
Russian Federation
Volgograd
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Review
For citations:
Babkin V.A., Chulkova A.V., Senichkina A.P., Sboychakova E.D., Andreev D.S., Minaev N.S., Belousova V.S., Artsis M.I., Kharlov A.E., Titova E.S. Quantum-chemical calculation of olefins branched in the β-position in toluene by the DFT method. Plasticheskie massy. 2026;1(2):30-33. (In Russ.) https://doi.org/10.35164/0554-2901-2026-02-30-33
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