DFT and QTAIM study of the tetra-tert-butyltetraoxa[8]circulene regioisomers structure
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- 作者：Gleb V. Baryshnikov ; Boris F. Minaev ; Valentina A. Minaeva ; Alina T. Baryshnikova ; Michael Pittelkow
- 关键词：Tetraoxa[8]circulene ; Density functional theory ; Bader method ; Hydrogen bond ; Critical point ; Binding energy
- 刊名：Journal of Molecular Structure
- 出版年：2012
- 出版时间：24 October, 2012
- 年：2012
- 卷：1026
- 期：Complete
- 页码：127-132
- 全文大小：626 K
文摘
The recently synthesized tetra-tert-butyltetraoxa[8]circulene regioisomers characterized by unusual solution-state aggregation behavior are calculated at the density functional theory (DFT) level with the quantum theory of atoms in molecules (QTAIMs) approach to the electron density distribution analysis. The presence of stabilizing intramolecular hydrogen bonds and hydrogen-hydrogen interactions in the studied molecules is predicted and the energies of these interactions are estimated with QTAIM. Occurrence of the CH?O bonds is detected by the single-crystal X-ray analysis for two regioisomers, obtained in high purity.