On the structural and spectroscopic properties of the thienyl chalcone derivative: 3-(5-Bromo-2-thienyl)-1-(4-nitrophenyl)-prop-2-en-1-one |
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| Affiliation: | 1. Universidade Federal de Mato Grosso, Instituto de Física, Cuiabá, MT, 78060-900, Brazil;2. Universidade Federal de São Carlos, Departamento de Física, São Carlos, SP, 13565-905, Brazil;3. Universidade Federal de Campina Grande, Centro de Ciências e Tecnologia Agroalimentar, Pombal, PB, 58840-000, Brazil;4. Universiti of Teknologi Malaysia, Department of Chemistry, Faculty of Science, 81310 Johor Bahru, Johor, Malaysia;1. Department of Chemical, Biological, Pharmaceutical and Environmental Sciences, University of Messina, Viale D’Alcontres 31, 98166, Messina, Italy;2. Laboratoire de Chimie Physique, UMR8000, Université Paris Sud, 91405, Orsay cedex, France;3. ISIS Facility, STFC Rutherford Appleton Laboratory, Chilton, Oxon, OX11 0QX, UK;4. Department of Chemistry and Biochemistry, Texas Tech University, Box 41061, Lubbock, TX 79409, USA;5. Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA;6. Department of Mathematical and Informatics Sciences, Physical Sciences and Earth Sciences, University of Messina, Viale D’Alcontres 31, 98166, Messina, Italy;1. A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 119991 Moscow, Russian Federation;2. N. S. Enikolopov Institute of Synthetic Polymeric Materials, Russian Academy of Sciences, 117393 Moscow, Russian Federation;1. Departamento de Física, Universidade Regional do Cariri, 63010-970, Brazil;2. Departamento de Física, Universidade Federal do Ceará, 60455-760, Brazil;3. Departamento de Física, Universidade Federal de Mato Grosso, 78060-900, Brazil;4. Universidade Estadual do Piauí, Teresina, PI 64002-150, Brazil;5. Universidade Federal do Paraná, Setor Litoral, Matinhos 83260-000, Brazil;1. Department of Applied Physics, Hebei University of Technology, Tianjin 300401, China;2. Hebei Chemical and Pharmaceutical Vocational Technology College, Shijiazhuang 050026, China;3. Faculty of Science, Tianjin University, Tianjin 300072, China;4. College of Physics Science & Information Engineering, Hebei Normal University, Shijiazhuang 050024, China;1. Instituto de Física, Universidade Federal de Mato Grosso, Cuiabá, MT, Brazil;2. Universidade Federal do Paraná, Setor Litoral, Matinhos, PR, Brazil;3. Departamento de Física, Universidade Regional do Cariri, Crato, CE, Brazil;4. Departamento de Física, Universidade Federal do Ceará, Fortaleza, CE, Brazil |
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| Abstract: | In this study, we investigate the structural and spectroscopic properties of the thienyl chalcone derivative 3-(5-Bromo-2-thienyl)-1-(4-nitrophenyl)-prop-2-en-1-one, C13H8BrNO3S, using nuclear magnetic resonance (1H and 13C NMR), UV–vis and Fourier transform infrared spectroscopy (FTIR) and Raman spectroscopy at room conditions combined with density functional theory (DFT) and time-dependent DFT (TD-DFT) augmented with B3LYP/6-311G(d,p) and CAM-B3LYP/6-311G(d,p) basis sets, yielding valuable information on the molecular conformational preferences, vibrational assignments, optical properties and electronic transitions. The vibrational mode assignments of the most stable conformer of C13H8BrNO3S are discussed based on potential energy distribution (PED) analysis and establishing a comparison with a similar chemical structure. The temperature dependence on the Raman spectra of the C13H8BrNO3S shows a reversible phase transition in the range 443–443 K pointed out by the discontinuity in the dω/dT of bands in the external and internal modes region. The UV–vis spectrum of the C13H8BrNO3S indicates a semiconductor behavior with an optical band gap of 2.6 eV, corresponding to the predicted value of 3.42 eV assigned as the electronic transition from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO). TD-DFT calculations reveal that the electron donor and acceptor group substitution on the 1-phenyl-3-(thiophen-2-yl)prop-2-en-1-one affects its absorption and nonlinear activity. |
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| Keywords: | Chalcone derivatives 3-(5-Bromo-2-thienyl)-1-(4-nitrophenyl)-prop-2-en-1-one Spectroscopic studies Phase transition Phonon anharmonicity |
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