Substituent effects in X-CC-HNH3 (or OH2 , FH) hydrogen bonding

Rong Chen, Ke Chun Zhang, Lei Liu, Xiao Song Li, Qing Xiang Guo

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

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 languageEnglish (US)
Pages (from-to)61-66
Number of pages6
JournalChemical Physics Letters
Volume338
Issue number1
DOIs
StatePublished - 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.

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