Density functional study of ortho-substituted phenyl cations in polar medium and in the gas phase

Article ID	Journal	Published Year	Pages	File Type
5374707	Chemical Physics	2011	7 Pages	PDF

Abstract

âº Ortho-substituted phenyl cations form rings in the gas phase. âº The corresponding transition states are reactants-like. âº The singlet state of 2-nitrophenyl cation cannot exist in the gas phase. âº The SÂ âÂ T transition in 2-nitrophenyl cation is proceeding due to the SOC effect.

Keywords

Spin–orbit coupling Ring closure Triplet state Density functional theory

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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Density functional study of ortho-substituted phenyl cations in polar medium and in the gas phase

Authors

Sergey V. Bondarchuk, Boris F. Minaev,