Journal of molecular modeling · 2024
Structural, electronic, and NLO properties of two acridone alkaloîds: DFT and TD-DFT studies.
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de Paul Zoua Vincent, Atangana Albert Fouda, Asi Atud Quiggle, Pagoré Ismaèl Figapka, Tatsimo Simplice Joel Ndendoung, Ntieche Rahman Abdoul
Аннотация
CONTEXT: The structural, electronic, and nonlinear optical properties of Verdoocridone A (Ver A) and B (Ver B) are examined theoretically in this study. The results showed that Ver A and B exhibit good electronic properties and can be used as new materials in NLO applications. According to their maximum absorption wavelength, Ver A (λmax = 313 nm) enables production of vitamin D, while Ver B (λmax = 319.55 nm) can help skin pigmentation.
METHODS: All calculations were performed at the DFT/B3LYP-D3/6-311 + G(d,p) level of theory using the Gaussian 16 software package. Excited states were simulated using the TD-DFT method at the CAM-B3LYP combined with 6-311 + (d,p) basis set. Also, the solvent effect was studied in water and benzene phases by the solvation model based on density (SMD) method.
METHODS: All calculations were performed at the DFT/B3LYP-D3/6-311 + G(d,p) level of theory using the Gaussian 16 software package. Excited states were simulated using the TD-DFT method at the CAM-B3LYP combined with 6-311 + (d,p) basis set. Also, the solvent effect was studied in water and benzene phases by the solvation model based on density (SMD) method.