Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5375715 | Chemical Physics | 2008 | 4 Pages |
Abstract
Quantum chemical study of 31 isomers of N-doped polyaromatic hydrocarbons in high multiplicity states has demonstrated that electrons in such systems tend to be unpaired. The HOMO/LUMO gaps of the N-PAH clusters with different content and structural positions of N atoms form a broad band between 4.8 and 7.3Â eV with no specific features. The stability of high multiplicity states might be the origin of the activity of the N-doped active carbons in radical reactions and explain their catalytic activity.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Volodymyr D. Khavryuchenko, Oleksiy V. Khavryuchenko, Yuriy A. Tarasenko, Vladyslav V. Lisnyak,