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

TY - JOUR

T1 - DFT and QTAIM study of the tetra-tert-butyltetraoxa[8]circulene regioisomers structure

AU - Baryshnikov, Gleb V.

AU - Minaev, Boris F.

AU - Minaeva, Valentina A.

AU - Baryshnikova, Alina T.

AU - Pittelkow, Michael

PY - 2012/10/24

Y1 - 2012/10/24

N2 - 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.

AB - 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.

U2 - 10.1016/j.molstruc.2012.05.065

DO - 10.1016/j.molstruc.2012.05.065

M3 - Journal article

SN - 0166-1280

VL - 1026

SP - 127

EP - 132

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

ER -