Ab initio computation of force constants: III. A simple procedure for the evaluation of X-H bond dissociation energies |
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| Authors: | Fernando Bernardi HBernhard Schlegel Saul Wolfe |
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| Institution: | Laboratorio CNR dei Compostidel Carbonio, Istituto di Chimica Organica, Universita di Bologna, Viole Risorgimento 4-40136 BolognaItaly;Department of Chemistry, Queen''s University, Kingston, Ontario K7L 3NG Canada |
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| Abstract: | A simple expression derived from the Morse potential allows X-H bond dissociation energies to be estimated from the quadratic stretching force constants obtained in ab initio computations. Agreement with experiment is excellent for C-H bonds, except when the radical is stabilized by π-conjugative effects, in which case the bond dissociation energy is overestimated. The procedure also fails to estimate ionic dissociation energies. |
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