Interpretation of the IR and Raman spectra of morin by density functional theory and comparative analysis |
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| Institution: | 1. Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12-16, 11000 Belgrade, Serbia;2. Department of Biochemical and Medical Sciences, State University of Novi Pazar, Vuka Karadžića bb, Novi Pazar 36300, Serbia;3. Institute of Chemisty, Technology and Metallurgy – Department of Catalysis and Chemical Engineering, Njegoševa 12, 11000 Belgrade, Serbia;4. Bioengineering Research and Development Center, 34000 Kragujevac, Serbia;5. NMR Center, Rudjer Bošković Institute, P.O. Box 180, HR-10002 Zagreb, Croatia;6. Faculty of Agriculture, The Josip Juraj Strossmayer University, P.O. Box 719, HR-31107 Osijek, Croatia;1. School of Nano Sciences, Central University of Gujarat, Gandhinagar, 382030, Gujarat, India;2. School of Life Sciences, Central University of Gujarat, Gandhinagar, 382030, Gujarat, India;3. Applied Biology Division, CSIR-Indian Institute of Chemical Technology, Hyderabad, 500007, Telangana, India;1. IRCCS San Raffaele, Roccelletta di Borgia, 88021, Catanzaro, Italy;2. Department of Drug Science & Health Products, University of Messina, Viale Annunziata, 98168, Messina, Italy;3. Department of Experimental Medicine, ⿿Sapienza⿿ University of Rome, Piazzale Aldo Moro 5, 00185, Rome, Italy;4. Institute of Research for Food Safety & Health (IRC_FSH), Department of Health Sciences, University ⿿Magna Graecia⿿ of Catanzaro, Campus ⿿Salvatore Venuta⿿ Viale Europa ⿿ Località Germaneto, 88100, Catanzaro, Italy;5. Institute for Research on Pain, ISAL-Foundation, Torre Pedrera, 47922, Rimini, Italy;6. Department of Experimental and Clinical Medicine, University ⿿Magna Graecia⿿ of Catanzaro, Campus ⿿Salvatore Venuta⿿ Viale Europa ⿿ Località Germaneto, 88100, Catanzaro, Italy;1. Department of Materials Engineering, Indian Institute of Science, Bangalore, Karnataka 560012, India;2. Department of Physics, Indian Institute of Science, Bangalore, Karnataka 560012, India;1. Department of Biochemistry, University of Madras, Guindy Campus, Chennai 600 025, India;2. Department of Inorganic Chemistry, University of Madras, Guindy Campus, Chennai 600 025, India |
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| Abstract: | Density functional theory calculations, with M05-2X functional and 6-311++G(d,p) basis set implemented in the Gaussian 09 package, are performed with the aim to support molecular structure and spectroscopic characteristics of morin, a bioflavonoid molecule known for its antiproliferative, antitumor, and anti-inflammatory effects. Detailed vibrational spectral analysis and the assignments of the bands, done on the best-fit basis comparison of the experimentally obtained and theoretically calculated IR and Raman spectra, match quite well indicating DFT calculations as very accurate source of normal mode assignments. The assignment of the most prominent normal modes of morin is qualitatively verified through comparative spectral analysis with quercetin, a structurally isomeric molecule of morin which differs only by the substitution pattern of the B ring. Performed comparative analysis reflects quite accurately all the structural differences between the investigated molecules additionally proving the applied theoretical method. |
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