Hydrogen-bond directionality at the donor H atom—analysis of interaction energies and database statistics
- 26 May 2009
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in CrystEngComm
- Vol. 11 (8), 1563-1571
- https://doi.org/10.1039/b902330e
Abstract
A thorough analysis has been performed on the effects of varying the angle at the donor hydrogen in hydrogen bonds using database studies and ab initio intermolecular interaction energy calculations. Non-activated C–Hacceptor interactions are seen to have a weak energy dependence on the D–HA angle, but for all of the conventional hydrogen-bonds studied the D–HA angle has a range of 40–65° within an energy penalty of RT (2.5 kJ mol−1). Interactions with D–HA angle in the range 120–140° are seen to have substantially reduced stabilisation energies and angles below 120° are generally unlikely to correspond to significant interactions.Keywords
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