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 -