Add time:07/26/2019         Source:sciencedirect.com

The 1:1 complex of piperidine-4-carboxylic acid (isonipecotic acid, P4C) with 2,6-dichloro-4-nitrophenol (DCNP), has been investigated by single-crystal X-ray analysis, Raman and FTIR spectroscopy and theoretical calculations. The hydrogen-bonded-ion-pair complex is observed in the crystalline state with the O⋯H⋯OOC hydrogen bond of 2.453(16) Å. FTIR spectrum shows a broad absorption in the 1600–400 cm−1 region characteristic of very short OHO hydrogen bond, broken by the Evans holes. The complexes are joined through NH⋯O into a H-bonding network. The NH⋯O mode appears as a broad band in the range of 3100–2000 cm−1. In the structure optimized at the B3LYP/6–311 + +G(d,p) level of theory the proton is transferred from DCNP to P4C, and molecules are joined through the O⋯HOOC hydrogen bond of 2.640 Å. The experimental and theoretical infrared spectra are discussed. Detail interpretation of the vibrational spectra has been carried out with the use of computed Potential Energy Distribution (PED).

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