Electron parameters of the structural isomers of k,k-difluorooctane
A.V. Kotomkin1,2, N.P. Rusakova1, V.V. Turovtsev2,1, Yu.D. Orlov1
1 Tver State University
2 Tver State Medical University
Abstract: The investigation of the electronic structure of the 6,6-difluorine undecane (6,6 - F2C11H22) and structural isomers of k,k-difluorine octane molecules (k,k - F2C8H16, 1 ≤ k ≤ 8, where k is a position of the fluorine atoms in alkyl chain) has been carried out. Within the «quantum theory of atoms in molecules» the transferable or «standard» electron parameters of topological atoms and atomic groups (charge, energy and volume) have been determined. The inductive effect spread from the fluorine and the fluorine-containing fragments (CHF2 and CF2) on local environment was explored. The influence of CHF2 applies to four CH2 groups along the hydrocarbon chain, the influence of CF2 applies to two CH2 groups in both sides along the hydrocarbon chain. Data on changes in electronic parameters depending on the distance from the fluorine atom were obtained. Series of electronegativity of the functional groups has been made up. According to it CF2 group is a stronger acceptor of electron density, than CHF2.
Keywords: inductive effect, electronegativity, quantum theory of atoms in molecules, electron density, fluorine alkanes
- Alexei V. Kotomkin – Assistant of the General Physics Department Tver State University , Assistant of the Department of Physics, Mathematics and Medical Informatics Tver State Medical University
- Natalya P. Rusakova – Ph. D., Docent of the Physical Chemistry Department Tver State University
- Vladimir V. Turovtsev – Dr. Sc., Docent, Head of the Department of Physics, Mathematics and Medical Informatics Tver State Medical University, Researcher of the General Physics Department Tver State University
- Yury D. Orlov – Dr. Sc., Full Professor, Head of the General Physics Department Tver State University
Kotomkin, A.V. Electron parameters of the structural isomers of k,k-difluorooctane / A.V. Kotomkin, N.P. Rusakova, V.V. Turovtsev, Yu.D. Orlov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. – Tver: TSU, 2020. — I. 12. — P. 438-445. DOI: 10.26456/pcascnn/2020.12.438. (In Russian).
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