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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Studies on structural, optical, thermal and vibrational properties of thienyl chalcone derivative: 1-(4-Nitropheny1)-3-(2-thienyl)prop-2en-1-one

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Author(s):
de Toledo, T. A. [1] ; da Costa, R. C. [2] ; Bento, R. R. F. [1] ; Al-Maqtari, H. M. [3] ; Jamalis, J. [3] ; Pizani, P. S. [4]
Total Authors: 6
Affiliation:
[1] Univ Fed Mato Grosso, Inst Fis, BR-78060900 Cuiaba, MT - Brazil
[2] Univ Fed Campina Grande, Ctr Ciencias & Tecnol Agroalimentar, BR-58840000 Pombal, PB - Brazil
[3] Univ Teknol Malaysia, Fac Sci, Dept Chem, Skudai 81310, Johor - Malaysia
[4] Univ Fed Sao Carlos, Dept Fis, BR-13565905 Sao Carlos, SP - Brazil
Total Affiliations: 4
Document type: Journal article
Source: Journal of Molecular Structure; v. 1155, p. 634-645, MAR 5 2018.
Web of Science Citations: 3
Abstract

The structural, optical, thermal and vibrational properties of thienyl chalcone derivative 1-(4Nitropheny1)-3-(2-thienyl)prop-2-en-1-one, C13H9NO3S were investigated combining nuclear magnetic resonance (H-1 and C-13 NMR), X-ray diffraction (XRD), Fourier transform infrared (FTIR), UV-vis spectroscopy at room temperature assisted by density functional theory (DFT) calculations and Raman scattering at the temperature range 303-463 K. The electronic properties, including excitation energies, oscillator strengths, HOMO and LUMO energies were calculated by time-dependent DFT (TD-DFT) to complement the experimental findings. The B3LYP/6-311G (d,p) (B3LYP/cc-pVTZ) calculations led to the identification of `two minima on the molecules' potential energy surfaces. From these calculations, it was predicted that the most stable conformer for C13H9NO3S in the gas phase is founded at 0 K relationship to dihedral angle C8-C9-C10-S1, in agreement with XRD results. The molecular plot showed that the electrical charge mobility in the molecule occurs from thiophene to benzene ring. The optical band gap energy calculated from the difference between HOMO and LUMO orbitals was founded to be 3.87 (3.82) eV, in close agreement with the experimental value of 2.94 eV. The comparison between experimental and theoretical vibrational spectra gives a precise knowledge of the fundamental vibrational modes and leads to a better interpretation of the experimental Raman and infrared spectra. As temperature increases from room temperature to 443 K, it was observed the current phonon anharmonicity effects associated to changes in the Raman line intensities, line-widths and red-shift, in special in the external modes region, whereas the internal modes region remains almost unchanged due its strong chemical bonds. Furthermore, C13H9NO3S goes to phase transition in the temperature range 453-463 K. This thermal phenomenon was attributed to the disappearance of the lattice (similar to 10-200 cm(-1)) and molecular (similar to 300-4000 cm(-1)) modes in the Raman spectra. Finally, the vibrational mode assignment given in terms of potential energy distribution (PED) analysis leads to a more comprehensive interpretation of the vibrational spectra and origin of instability the investigated material. (C) 2017 Elsevier B.V. All rights reserved. (AU)

FAPESP's process: 13/07793-6 - CEPIV - Center for Teaching, Research and Innovation in Glass
Grantee:Edgar Dutra Zanotto
Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC