Abstract
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.
Original language | English (US) |
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Pages (from-to) | 61-66 |
Number of pages | 6 |
Journal | Chemical Physics Letters |
Volume | 338 |
Issue number | 1 |
DOIs | |
State | Published - Apr 13 2001 |
Bibliographical note
Funding Information: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.