Hydrogen Bonding Properties of the Complexes of Formaldehyde and its Derivatives with HF and HCl |
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Authors: | Maria Wiśniewska Sławomir J Grabowski |
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Institution: | (1) Institute of Chemistry, University of Białystok, PL-15443 Białystok, Poland, PL |
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Abstract: | 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.
Received June 29, 2001. Accepted (revised) October 29, 2001 |
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Keywords: | , ,Ab initio calculations, Bader theory, Formaldehyde, H-Bond energy, Corrections for BSSE, |
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