Summary.
The complexes of formaldehyde and some of its derivatives with HF and HCl were investigated at HF/6-311 + +G** and MP2/6-311 + +G** levels of theory. Interaction energies were corrected for the basis set superposition error (BSSE). The full optimizations of dimers and monomers were performed during calculations. The Bader theory of atoms-in-molecules (AIM) was also applied for the localization of bond critical points (BCP) and for the calculation the electron densities and their Laplacians at these points. The relationships between H-bond energy and parameters obtained from calculations were also studied.
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Received June 29, 2001. Accepted (revised) October 29, 2001
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Wiśniewska, M., Grabowski, S. Hydrogen Bonding Properties of the Complexes of Formaldehyde and its Derivatives with HF and HCl. Monatshefte fuer Chemie 133, 305–312 (2002). https://doi.org/10.1007/s007060200008
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DOI: https://doi.org/10.1007/s007060200008