Oxidization of Aromatic Heterocyclic Molecules with Superhalogens

20 Pages Posted: 22 Feb 2021

See all articles by Duomei Xue

Duomei Xue

Jilin University (JLU) - Laboratory of Theoretical and Computational Chemistry

Zeren Chen

Jilin University (JLU)

Jiayuan Liu

Hebei North University

Jing-Yao Liu

Jilin University (JLU) - Laboratory of Theoretical and Computational Chemistry

Di Wu

Jilin University (JLU)

Ying Li

Jilin University (JLU)

Zhi-Ru Li

Jilin University (JLU) - Laboratory of Theoretical and Computational Chemistry

Abstract

The ability of superhalogens to oxidize aromatic heterocyclic molecules has been examined on the basis of ab initio and density functional theory calculations. It is found that superhalogens AlF4, MgF3, LiF2, and LiCl2 are able to form stable charge-transfer compounds with pyrrole, furan, and thiophene. As for the pyridine molecule, it can only be ionized and form strongly bound compound when combined with superhalogen SbF6. Results show that the competition between electron detachment energies of the superhalogen anions and ionization potentials of the aromatic heterocyclic molecules is a key factor for determining the stability of the resulting compounds. And this explains the ineffectiveness of ordinary superhalogens in oxidizing C5H5N which has a large ionization potential. These findings may provide new insights into organic aromatic molecule ionization and motivate further research in this direction.

Suggested Citation

Xue, Duomei and Chen, Zeren and Liu, Jiayuan and Liu, Jing-Yao and Wu, Di and Li, Ying and Li, Zhi-Ru, Oxidization of Aromatic Heterocyclic Molecules with Superhalogens. Available at SSRN: https://ssrn.com/abstract=3790907 or http://dx.doi.org/10.2139/ssrn.3790907

Duomei Xue

Jilin University (JLU) - Laboratory of Theoretical and Computational Chemistry ( email )

China

Zeren Chen

Jilin University (JLU) ( email )

Guilin Road
Chaoyang, Changchun 130021
China

Jiayuan Liu

Hebei North University

China

Jing-Yao Liu

Jilin University (JLU) - Laboratory of Theoretical and Computational Chemistry ( email )

China

Di Wu

Jilin University (JLU) ( email )

Guilin Road
Chaoyang, Changchun 130021
China

Ying Li (Contact Author)

Jilin University (JLU) ( email )

Guilin Road
Chaoyang, Changchun 130021
China

Zhi-Ru Li

Jilin University (JLU) - Laboratory of Theoretical and Computational Chemistry ( email )

China

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