Structural Characterization, Infrared Spectroscopy, and Theoretical Calculations for B(C6F5)3-Stabilized Benzene-Ammonia and Benzene-Water Complexes

摘要

Nonconventional hydrogen bonds between X—H donors (X = C, N, O) and the π-electron cloud of an aromatic moiety are a well-documented phenomenon which is of great importance in structural biology. As prototypical models for C—H···π, O—H···π, and N—H···π interactions, benzene-CHX3 (X = halogen), benzene-water, and benzene-ammonia complexes have been the subject of numerous theoretical and gas-phase experimental studies. However, in these gas-phase experiments, the hydrogen positions were not directly determined. Experimental evidence for X—H···π interactions in the solid state is usually based on accurate X-ray crystallo-graphic data, but surprisingly few structurally characterized solid-state structures with C/N/O—H···π interactions have been reported.