Vibrational analysis of 2-nitrophenol. A joint FT-IR,FT-Raman and scaled quantum mechanical study |
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| Affiliation: | 1. Research School of High–Energy Physics, National Research Tomsk Polytechnic University, Tomsk 634050, Russia;2. Institut für Physikalische und Theoretische Chemie, Technische Universität Braunschweig, Braunschweig D - 38106, Germany;1. INQUINOA (CONICET-UNT), Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN San Miguel de Tucumán, Argentina;2. Departamento de Física, Facultad de Ciencias Exactas, Universidad Nacional de La Plata y IFLP (CONICET, CCT-La Plata), C. C. 67, 1900 La Plata, Argentina;3. Departamento de Química General e Inorgánica, Facultad de Química, Universidad de la Habana, Habana 10400, Cuba |
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| Abstract: | FT-IR (gas, solution, solid) and FT-Raman (solution, solid) spectra of 2-nitrophenol have been recorded in the range of 4000–30 cm−1. The spectra were interpreted with the aid of normal coordinate analysis based on a scaled Becke3–Lee–Yang–Parr/6-31G* density functional force field utilising a set of scale factors introduced recently by Rauhut and Pulay (G. Rauhut, P. Pulay, J. Phys. Chem. 99 (1995) 3093). These scale factors, developed on a small training set of organic molecules containing no hydrogen bonding moieties, were found to be well transferable to 2-nitrophenol including the strong intramolecular (O)H⋯O(N) hydrogen bonding moiety as well. The scaled force field reproduced the experimental frequencies of the molecule by a weighted mean deviation of 10.5 cm−1. Based on the calculated results, 38 fundamentals from a total of 39 were identified and assigned, revising the assignments of earlier experimental studies for several fundamentals. |
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