The effect of bond functions on dissociation energies
β Scribed by Charles W. Bauschlicher Jr.
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 378 KB
- Volume
- 122
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract Six density function theory methods (B3LYP, B3P86, MPWB1K1, MPWPW91, PBEPBE, TPSS1KCIS3) were used to calculate bond dissociation enthalpies of nitro compounds, where the B3P86 method was found to give the most accurate predictions. Using the B3P86 method __meta__β and __para__βsubstitu
## Abstract __Ab initio__ calculations are used to test the ability of various representations to reproduce bond energies. It is found that expansion in 1/__R__, where __R__ is the bond length, is remarkably efficient and is consistently better than the usual __R__ expansion. A quadratic form in 1/
The bond-dissociation energies (BDEs) of more than twenty areneΟͺM + complexes (M = Cr, Fe, Co) have been studied by mass spectrometry, using the kinetic method. With minor exceptions, the same relative order of BDEs is found for the three metals and the series of substituted arenes: electrondonating