Molecular structure and vibrational spectra of free and coordinated 3-bromoquinoline: Unexpected intramolecular CH⋯O interactions

► [Ag(3BrQ)2NO3] is synthesized and its molecular structure is calculated using both HF and DFT methods. ► The calculation predicts distorted tetrahedral geometry around silver ion and intramolecular CH⋯O interactions. ► The vibrational spectra of the 3BrQ and [Ag(3BrQ)2NO3] are computed at the same level of theory. ► The different vibration modes are assigned based on the TED analysis.