Structural Importance of Secondary Interactions in Molecules: Origin of Unconventional Conformations of Phosphine–Borane Adducts
- 17 December 2007
- journal article
- research article
- Published by Wiley in Chemistry – A European Journal
- Vol. 14 (1) , 333-343
- https://doi.org/10.1002/chem.200700649
Abstract
The series of phosphine–borane adducts, Ph2(H3CCC)PB(C6F5)3 (8 c), Ph(H3CCC)2PB(C6F5)3 (8 b) and (H3CCC)3PB(C6F5)3 (8 a), was prepared. The X‐ray crystal structure analyses revealed close to eclipsed conformations for all members of this series with average dihedral angles θ(C‐P‐B‐C) of 8.1° (8 c), 12.3° (8 b) and 20.3° (8 a). Quantum chemical analysis of these compounds revealed the importance of a subtle interplay between competing attractive and repulsive secondary interactions, causing the surprising eclipsed conformational preference for systems of this degree of complexity. Some cyclic phosphine–borane adducts were studied for comparison.Keywords
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