Unraveling the structure of hydrogen bond stretching mode infrared absorption bands:An anharmonic density functional theory study on 7-azaindoie dimers

摘要

The structure of the linear infrared absorption spectrum of the N-H stretching mode in 7-azaindole dimers is analyzed by quartic anharmonic vibrational force field calculations based on density functional theory.It is demonstrated that a multiple Fermi resonance model including contributions from 12 fingerprint vibrational modes,most of them containing considerable contributions of N-H bending motions,combined with a single low-frequency mode satisfactorily explains the complex line shape of N-H stretching mode absorption band.