title: Temperature dependence of the Raman spectrum of 1-(4-chlorophenyl)-3-(2-thienyl)prop-2-en-1-one.
abstract: The heterocyclic chalcone containing thiophene ring 1-(4-chlorophenyl)-3-(2-thienyl)prop-2-en-1-one, C13H9ClOS was synthesized and investigated using experimental techniques such as nuclear magnetic resonance (1H and13C NMR), Fourier transform infrared spectroscopy (FTIR) at room temperature, differential scanning calorimeter (DSC) from room temperature to 500K and Raman scattering at the temperature range 10-413K in order to study its structure and vibrational properties as well as stability and possible phase transition. Density functional theory (DFT) calculations were performed to determine the vibrational spectrum viewing to improve the knowledge of the material properties. A reasonable agreement was observed between theoretical and experimental Raman spectrum taken at 10K since anharmonic effects of the molecular motion is reduced at low temperatures, leading to a more comprehensive assignment of the vibrational modes. Increasing the temperature up to 393K, was observed the typical phonon anharmonicity behavior associated to changes in the Raman line intensities, line-widths and red-shift, in special in the external mode region, whereas the internal modes region remains almost unchanged due its strong chemical bonds. Furthermore, C13H9ClOS goes to melting phase transition in the temperature range 393-403K and then sublimates in the temperature range 403-413K. This is denounced by the disappearance of the external modes and the absence of internal modes in the Raman spectra, in accordance with DSC curve. The enthalpy (ΔH) obtained from the integration of the endothermic peak in DSC curve centered at 397K is founded to be 121.5J/g.
authors.affiliation: Universidade Federal de São Carlos, Departamento de Física, São Carlos, SP, 13565-905, Brazil; Universidade de Cuiabá, Faculdade de Engenharia, Campus Barão, Cuiabá, MT 78005-300, Brazil. Electronic address: thiagotoledo21@gmail.com.
authors.forename: T A
authors.initials: TA
authors.lastname: de Toledo
authors.affiliation: Universidade Federal de São Carlos, Departamento de Física, São Carlos, SP, 13565-905, Brazil; Universidade Federal de Campina Grande, Centro de Ciências e Tecnologia Agroalimentar, Pombal, PB 58840-000, Brazil.
authors.forename: R C
authors.initials: RC
authors.lastname: da Costa
authors.affiliation: Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310 Skudai, Johor, Malaysia.
authors.forename: H M
authors.initials: HM
authors.lastname: Al-Maqtari
authors.affiliation: Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310 Skudai, Johor, Malaysia.
authors.forename: J
authors.initials: J
authors.lastname: Jamalis
authors.affiliation: Universidade Federal de São Carlos, Departamento de Física, São Carlos, SP, 13565-905, Brazil.
authors.forename: P S
authors.initials: PS
authors.lastname: Pizani
keywords: 1-(4-Chlorophenyl)-3-(2-thienyl)prop-2-en-1-one; DFT calculations; Heterocyclic; Phase transition; Phonon anharmonicity; Spectroscopic studies