DFT study of electronic, optical and vibrational properties of the orthorhombic dansyl chloride crystal

José Robson da Costa Venâncio and Nilton Ferreira Frazão ()
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José Robson da Costa Venâncio: Instituto de Física, Universidade Federal de Alagoas, BR 104 Km 14 Campus AC Simões, Tabuleiro dos Martins, Maceió, Alagoas 57072-970/Zone Urbana, Brazil
Nilton Ferreira Frazão: Unidade Acadêmica de Física e Matemática, Universidade Federal de Campina Grande, Sítio Olho D’água da Bica, Zona Rural, Cuité, Paraíba 58175-000, Brazil

International Journal of Modern Physics C (IJMPC), 2024, vol. 35, issue 05, 1-16

Abstract: Dansyl chloride (DNS-Cl) is a fluorescence-labeled organic compound widely used in fields such as pharmacology, toxicology, organic synthesis and biochemistry. We perform a computational study of the structural, electronic, optical and vibrational properties of its orthorhombic crystalline form. We use the pseudopotential approach of the density functional theory (DFT) considering the generalized gradient approximation with dispersion correction (GGA+TS), the local density approximation (LDA) and the hybrid exchange-correlation functional HSE06. The band structure shows a direct gap in all approaches. Optical properties are calculated considering polarization along the polycrystal direction with the main features correlated to the band structure. Further, vibration modes, infrared (IR) and Raman spectra are also obtained and analyzed.

Keywords: DFT calculation; dansyl chloride crystal; electronic properties; optical properties; vibrational properties (search for similar items in EconPapers)
Date: 2024
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DOI: 10.1142/S0129183124500608

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