Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5417612 | Journal of Molecular Structure: THEOCHEM | 2009 | 5 Pages |
Abstract
Symmetry-adapted perturbation theory (SAPT) analysis has been carried out to understand the nature of the unusual hydrogen-bonded complex FClδ+â¯Î´+HX and halogen-bonded complex FClδ+â¯Î´+ClF formed by the interactions between two positively charged atoms of different polar molecules. We found that the induction and dispersion contributions play a crucial role in the stabilities of complexes FClδ+â¯Î´+HX and FClδ+â¯Î´+ClF. The atoms in molecules (AIM) theory, in particular the Laplacian of charge density, â¿2Ï(r), was also applied to explain the nature of all of the complexes. The interaction between two contact positively charged atoms Clδ+â¯Î´+H or Clδ+â¯Î´+Cl can be viewed as a combination of the nonbonded (lone) charge concentration of Lewis base chlorine atom of ClF with the electron density depletion of other positively charged atom.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Junyong Wu, Hua Yan, Weiliang Cao,