Spectroscopic structural studies of salicylic acid,salicylamide and aspirin |
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| Affiliation: | 1. Young Researchers and Elite Club, Central Tehran Branch, Islamic Azad University, Tehran, Iran;2. Department of Organic Chemistry, Faculty of Chemistry, Bu-Ali Sina University, Hamedan, Iran;1. Center for Immunology and Inflammatory Diseases, Massachusetts General Hospital, Harvard Medical School, Boston, United States;2. Center for Biomedical Mass Spectrometry, Boston University School of Medicine, Boston, United States;1. Department of Medicine, Surgery and Neuroscience, Rheumatology Unit, University of Siena, Policlinico Le Scotte, Viale Bracci 1, 53100 Siena, Italy;2. Servicio de Reumatología, Instituto de investigación Biomedicas A Coruña (INIBIC), Hospital Universitario A Coruña (CHAUC) Sergas, Universidade da Coruña, A Coruña, Spain;3. Centro de investigación biomédica en Red, Bioingeniería, Biomateriales y Nanomedicina (CIBER-BBN), Madrid, Spain;4. Department of Chemistry and Drug Technologies, University “La Sapienza” Rome, P.le Aldo Moro, 5, 00185 Rome, Italy;5. Rottapharm Biotech, Via Valosa di Sopra 6, 20126 Monza, Italy;6. Department of Biotechnology, Chemistry and Pharmacy, DoE, University of Siena, Via A. Moro, 2, 53100 Siena, Italy |
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| Abstract: | The electronic absorption spectra of the salicylic acid and the salicylamide molecules have been studied using SCF—CL calculations. The singlet and the triplet electronic transition energies have been calculated. The state functions of eight excited states for these molecules have been calculated in addition to the oscillator strengths, charge densities, ionization potentials and electron affinities. Our calculations lead to the presence of salicylic acid and salicylamide in the β-forms in which the carboxylic hydroxyl group or the amino group is directed toward the enolic hydroxyl group. The salicylic acid and the salicylamide molecules have the Cs point group symmetry, but the aspirin molecule has the C1 point group symmetry, in which the acetyl group does not lie in the plane of the salicylic acid molecule. |
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