The mechanism of formation of the complexes BF3, NH3 and BH3, NR3
β Scribed by P.G. Perkins; J.J. Stewart
- Book ID
- 114041371
- Publisher
- Elsevier Science
- Year
- 1970
- Tongue
- English
- Weight
- 270 KB
- Volume
- 4
- Category
- Article
- ISSN
- 0020-1693
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π SIMILAR VOLUMES
Extended basis set computations on SCF and CEPA level were performed for BHJNHs and BHsPHs to determine the complexation energy AE and the equilibrium distance r(BX) between the "heavy" atoms. Our CEPA results (SCF in parentheses): AJ!?(BH~NH) = -27(-21.3) kcal/mol, M(LiHsPH3) = -17(-11.8) kcal/mol,
BH3CO, BF3CO, BH3NH3, and BF3NH 3 have been studied using density functional theory. The computed geometries are in reasonable agreement with experiment. BF3CO is found to be weakly bound. The binding energies of BH3CO, BH3NH3, and BF3NH 3 have also been computed using the coupled cluster singles an