MP2/6-31g(p,d) calculations were performed on the C-HN (or O, F) hydrogen bonding between 18 substituted X-CC-H and NH3,H2O, and HF. It was found that the Hammett-type correlation was applicable to the above systems, which indicated that the field/inductive and resonance effects could both affect the X-CC-HNH3 (or H2O, HF) hydrogen bonding.
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We are grateful to the NSFC for the financial support. We also thank Prof. H.B. Schlegel of Wayne State University for his helpful suggestions.