Vibrational analysis of free and hydrogen bonded complexes of nicotinamide and picolinamide |
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| Institution: | 1. Research Center of Ecological Science & Femtosecond Laser Technology, College of Foundation Science, Harbin University of Commerce, Harbin, 150028, China;2. School of Computer and Information Engineering, Harbin University of Commerce, Harbin, 150028, China;3. National Key Laboratory of Science and Technology on Tunable Laser, Harbin Insitute of Technology, Harbin, 150080, China;1. Department of Neurobiology, Institute of Pharmacology, Polish Academy of Sciences, Smętna 12, 31-343 Kraków, Poland;2. Faculty of Foundry Engineering, AGH University of Science and Technology, ul. Reymonta 23, 30-059 Kraków, Poland;3. Institute of Nuclear Physics, Polish Academy of Science, 31-342 Krakow, Poland;4. Faculty of Chemistry, Jagiellonian University, ul. Ingardena 3, 30-060 Kraków, Poland;5. Department of Chemistry, Hankuk University of Foreign Studies, Yongin, Kyunggi-Do, 449-791, South Korea;1. Dipartimento di Scienze Fisiche e Chimiche, Università dell’Aquila, Via Vetoio 2, 67100, Coppito, L’Aquila, Italy;2. Sorbonne Universities, UPMC, Laboratoire de Réactivité de Surface UMR CNRS 7197, Tour 43-53, 3rd floor, 4 Pl. Jussieu, 75005, Paris, France;3. Service de Bioénergétique, Biologie Structurale et Mécanismes (SB2SM) CEA, iBiTec-S, Biochimie Biophysique et Biologie Structurale (B3S), I2BC, UMR 9198, F-91191 Gif-sur-Yvette, France |
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| Abstract: | Harmonic and anharmonic vibrations of free nicotinamide (NIA) and picolinamide (PIA) molecules together with their hydrogen bonded complexes H2O–NIA and H2O–PIA have been studied by means of density functional method. The calculation results of the vibrational spectra of free molecules have been investigated and are compared to the available experimental spectra. The vibrational wavenumbers of both molecules have also been calculated by polarizable continuum model (PCM) that represents the solvent as a polarizable continuum and places the solute in a cavity within the solvent (water is chosen as the solvent in this study). The results of PCM calculations and the H2O–NIA, H2O–PIA complexes, are used to investigate the H-bonding interactions of both molecules with the water molecule. The harmonic wavenumbers have been scaled by proper factors obtained by comparing the observed versus calculated wavenumbers and it is shown that anharmonic corrections on the vibrational spectra provided a better agreement between the observed and calculated wavenumbers compared to the results obtained by scaling factor method. |
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