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Krystel El Hage, Jean-Philip Piquemal, Zeina Hobaika, Richard G. Maroun and Nohad Gresh Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds? Journal of Computational Chemistry 34

Article first published online: 5 FEB 2013 | DOI: 10.1002/jcc.23242

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Halogenated compounds are gaining importance in medicinal chemistry and materials science. The multipolar contribution of anisotropic molecular mechanics potentials can reproduce the in- and out-of plane angular dependencies of the Coulomb contribution from quantum chemistry energy decomposition analyses, accounting for the impact of the “sigma hole” on the interaction energies without resorting to extraneous, fictitious, off-centered, partial atomic charges.

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