Spectroscopic studies of the 1:1 complex of piperidine-4-carboxylic acid (isonipecotic acid) with 2,6-dichloro-4-nitrophenol |
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| Institution: | 1. Faculty of Materials Science and Chemistry, China University of Geosciences, Wuhan 430074, PR China;2. College of Chemistry and Chemical Engineering and State Key Laboratory of Applied Organic Chemistry, Lanzhou University, Lanzhou 730000, PR China;1. Department of Chemical Engineering, Hanyang University, Ansan 426-791, Republic of Korea;2. School of Chemical and Biological Engineering, Seoul National University, Seoul 151-744, Republic of Korea;3. R&D Center, Bioland Ltd., Byeongcheon, Dongnam, Cheonan, Chungnam 330-863, Republic of Korea;1. Instituto Balseiro, Universidad Nacional de Cuyo, Av. Bustillo 9500, 8400 San Carlos de Bariloche, Argentina;2. Centro Atómico Bariloche, Comisión Nacional de Energía Atómica, Av. Bustillo 9500, 8400 San Carlos de Bariloche, Argentina;1. Pharmaceutical Research Center, School of Chemistry and Chemical Engineering, Southeast University, Nanjing 211189, Jiangsu, China;2. Jiangsu Province Hi-Tech Key Laboratory for Bio-Medical Research, Southeast University, Nanjing 211189, Jiangsu, China;3. State Key Laboratory of Analytical Chemistry for Life Science, Nanjing University, Nanjing 210093, Jiangsu, China;1. Departamento de Química Física, Facultad de Farmacia, Universidad de Castilla-La Mancha, Paseo de los estudiantes, s/n, 02071 Albacete, Spain;2. Instituto Botánico, Facultad de Farmacia, Universidad de Castilla-La Mancha, Paseo de los estudiantes, s/n, 02071 Albacete, Spain;3. Departamento de Química Física, Facultad de Ciencias Químicas, Universidad de Castilla-La Mancha, Avenida Camilo José Cela, 10, 13071 Ciudad Real, Spain |
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| Abstract: | 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 N H?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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| Keywords: | Piperidine-4-carboxylic acid 2 6-Dichloro-4-nitrophenol X-ray diffraction DFT calculations Infrared spectra Hydrogen bond |
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