Abstract
Ab initio supermolecular SCF calculations at the STO-3G level are reported for the diacetylene-hydrogen fluoride complexes. The reverse σ-complex is predicted to have somewhat higher stability and H-bond strength than the π-complexes.
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Medhi, C., Bhattacharyya, S.P. Theoretical studies on hydrogen bonding inπ-electron systems: A note on the structural features of diacetylene-hydrogen fluoride complexes. Proc. Indian Acad. Sci. (Chem. Sci.) 100, 293–295 (1988). https://doi.org/10.1007/BF02840538
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DOI: https://doi.org/10.1007/BF02840538