Stabilization of an excess electron on molecular surfaces by a pair of HF molecules |
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| Authors: | Abraham F. Jalbout |
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| Affiliation: | Department of Physical Chemistry, Institute of Chemistry, National Autonomous University of Mexico, Mexico City, MexicoDepartment of Physical Chemistry, Institute of Chemistry, National Autonomous University of Mexico, Mexico City, Mexico |
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| Abstract: | This work presents the results of solvation of electrons on several hypothetical cyclooctane and cyclohexane molecular surfaces, using the hydrogen fluoride (HF) dimer. These complexes were constructed with extensive OH groups on one side of a hydrocarbon surface (i.e., cyclohexane sheets), which creates hydrogen‐bonded networks that can form, increasing the dipole moment of the system. Concurrently, the hydrogen atoms on the opposite side of the surface form a pocket of positive charge that can attract excess electrons. Two possible orientations for HF dimer solvation on eight molecular surfaces that have been demonstrated to be stable toward electron detachment are examined. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
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| Keywords: | excess electron traps ab initio hydrogen fluoride dimer molecular surfaces charge pockets |
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