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DFT and QTAIM study of the tetra-tert-butyltetraoxa[8]circulene regioisomers structure
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
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2012 (English)In: Journal of Molecular Structure, ISSN 0022-2860, E-ISSN 1872-8014, Vol. 1026, 127-132 p.Article in journal (Refereed) Published
Abstract [en]

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 center dot center dot center dot O bonds is detected by the single-crystal X-ray analysis for two regioisomers, obtained in high purity.

Place, publisher, year, edition, pages
2012. Vol. 1026, 127-132 p.
Keyword [en]
Tetraoxa[8]circulene, Density functional theory, Bader method, Hydrogen bond, Critical point, Binding energy
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-107628DOI: 10.1016/j.molstruc.2012.05.065ISI: 000311015700018ScopusID: 2-s2.0-84867320557OAI: diva2:576910

QC 20121214

Available from: 2012-12-14 Created: 2012-12-14 Last updated: 2012-12-14Bibliographically approved

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Minaeva, Valentina A.
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