[Contribution to the theoretical study of the hydrogen bond. V. Complexes H/sub n/X-H/sub n/Y(X, Y=N, O, F)]
(1979) Journal de Chimie Physique — Vol. 76, n° 2, p. 113-124 (1979)
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- Abstract
- The authors present a theoretical study on a coherent series of hydrogen bonded complexes involving first row hydrides. The ab initio calculations were carried out at the 4-31G basis set level with the Gaussian-70 computer program. The results show clearly the existence of stable complexes and their properties have been obtained. The electrostatic potential around the proton acceptor molecule can be used as a static index of complexation. The maps of electron differential density functions enable the electronic reorganization to be visualised during the complexation. Finally, the different contributions to the H-bond formation energy and also the upper limit to the inherent error in the `superposition effect' are evaluated.
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Leroy, G., Louterman-Leloup, G., & Ruelle, P. (1979). [Contribution to the theoretical study of the hydrogen bond. V. Complexes H/sub n/X-H/sub n/Y(X, Y=N, O, F)]. Journal de Chimie Physique, 76(2), 113-124. https://hdl.handle.net/2078.5/149113 (Original work published 1979)