Crystal and supramolecular structures of complexes of BF3NH3 and BH3NH3 with 18-crown-6
β Scribed by Colquhoun, Howard M.; Jones, Geraint; Maud, John M.; Stoddart, J. Fraser; Williams, David J.
- Book ID
- 120238252
- Publisher
- The Royal Society of Chemistry
- Year
- 1984
- Tongue
- English
- Weight
- 498 KB
- Volume
- 1
- Category
- Article
- ISSN
- 1472-7773
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π SIMILAR VOLUMES
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
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,