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The Transannular Interaction in [2.2]Paracyclophane: Repulsive or Attractive?
Author(s) -
Lyssenko Konstantin A.,
Antipin Mikhail Yu.,
Antonov Dmitry Yu.
Publication year - 2003
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200200597
Subject(s) - charge density , molecule , crystal (programming language) , ab initio quantum chemistry methods , chemistry , crystallography , density functional theory , ab initio , anisotropy , ring (chemistry) , chemical physics , electron density , crystal structure , molecular physics , computational chemistry , physics , electron , quantum mechanics , organic chemistry , computer science , programming language
The molecular structure and charge density distribution in the crystal of [2.2]paracyclophane derived from the high‐resolution single crystal X‐ray diffraction data at 100 K is reported together with ab initio calculations of this molecule. Analysis of the atomic, anisotropic displacement parameters in a “rigid‐body” model approximation has revealed that the molecule is ordered in the crystal. Topological analysis of the electron density and potential‐energy density‐distribution functions has demonstrated that there is no “through‐space” interaction between the rings in the molecule. The role of the ethylene bridges and distortion of the aromatic desks on the inter‐ring interaction are discussed.