DFT and QTAIM study of the tetra-tert-butyltetraoxa[8]circulene regioisomers structure

Article ID	Journal	Published Year	Pages	File Type
1409170	Journal of Molecular Structure	2012	6 Pages	PDF

Abstract

âº Tetra-tert-butyltetraoxa[8]circulene regioisomers were studied by DFT method. âº Electronic density distribution was calculated by the QTAIM method. âº The presence of stabilizing non-valence bonds is detected by X-ray experiment. âº The Hâ¯H contacts are dynamically unstable due to high ellipticity. âº The energy of the Hâ¯H and CHâ¯O contacts was estimated by the Espinosa equation.

Keywords

Binding energy Density functional theory Critical point Hydrogen bond

Related Topics

Physical Sciences and Engineering Chemistry Organic Chemistry

Preview

DFT and QTAIM study of the tetra-tert-butyltetraoxa[8]circulene regioisomers structure

Authors

Gleb V. Baryshnikov, Boris F. Minaev, Valentina A. Minaeva, Alina T. Baryshnikova, Michael Pittelkow,