DFT and QTAIM study of the tetra-tert-butyltetraoxacirculene regioisomers structure
2012 (English)In: Journal of Molecular Structure, ISSN 0022-2860, E-ISSN 1872-8014, Vol. 1026, 127-132 p.Article in journal (Refereed) Published
The recently synthesized tetra-tert-butyltetraoxacirculene 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.
Tetraoxacirculene, Density functional theory, Bader method, Hydrogen bond, Critical point, Binding energy
IdentifiersURN: urn:nbn:se:kth:diva-107628DOI: 10.1016/j.molstruc.2012.05.065ISI: 000311015700018ScopusID: 2-s2.0-84867320557OAI: oai:DiVA.org:kth-107628DiVA: diva2:576910
QC 201212142012-12-142012-12-142012-12-14Bibliographically approved