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Charge transfer stabilization of an excess electron on a molecular surface
Author(s) -
Jalbout Abraham F.,
de Leon Aned
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21542
Subject(s) - cyclooctane , chemistry , dipole , cyclohexane , hydrogen , moment (physics) , electron , charge (physics) , computational chemistry , crystallography , chemical physics , atomic physics , physics , organic chemistry , quantum mechanics
In a developed molecular surface model (Jalbout and Adamowicz, Mol Phys, 2006, 19, 3101), we suggested a series of cyclohexane and cyclooctane systems with a hydrogen‐bonded network of OH groups on one side of the surface and hydrogen atoms on the opposite side. The OH groups in this work increased the dipole moment of the complexes in order to form stable dipole bound anions. In this report we consider the dipole‐bound and solvated anions between a set of hypothetical molecular surfaces and NH 3 BF 3 . The resulting complexes are stable with respect to vertical electron detachment. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008