CHED 452 |
| Distance-dependent electronegativity (DDE) has proved successful in providing linear correlations with a variety of chemical and physical properties, even those associated with homonuclear bonds. The extension of the DDE concept to molecules has led to the development of an ab initio molecular electronegativity and an ab initio molecular hardness that are based on the frontier orbitals of the cation and anion of the molecule. By including the frontier orbitals of the cation and anion, a distance-dependence factor is automatically incorporated into the calculation of molecular electronegativity and hardness. Following the Hard-Soft Acid-Base Principle, the ab initio molecular hardness can be used to predict a wide variety of both inorganic and organic reactions. The calculation of the ab initio molecular electronegativity and hardness with several semi-empirical and ab initio methods will be discussed. The results of these calculations will be applied to a selection of common reactions. |
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Computational Chemistry Investigations for Undergraduates
8:30 AM-11:55 AM, Wednesday, 13 September 2006 San Francisco Marriott -- Salon A1, Oral
Division of Chemical Education |