Structural, electronic, and NLO properties of two acridone alkaloîds: DFT and TD-DFT studies.

Autor: de Paul Zoua V; Department of Fundamental and Cruss-Cutting Science, National Advanced School of Public Works, P. O. Box 510, Yaoundé, Cameroon. zoua.vincentdepaul@yahoo.com., Atangana AF; Department of Chemistry, Faculty of Science, University of Maroua, P. O. Box 814, Maroua, Cameroon., Asi AQ; Department of Environmental Engineering, National Advanced School of Public Works, P. O. Box 510, Yaoundé, Cameroon., Pagoré IF; Department of Basic and Applied Fundamental Science, Water Ressources and Environment, Higher Institute of Agriculture Forestry, University of Ebolowa, P. O. Box 118, Ebolowa, Cameroon., Tatsimo SJN; Department of Chemistry, Higher Teachers' Training College, University of Maroua, P.O. Box 55, Maroua, Cameroon., Ntieche RA; Department of Chemistry-Biology, Faculty of Science, University of Bertoua, P. O. Box 652, Bertoua, Cameroon.
Jazyk: angličtina
Zdroj: Journal of molecular modeling [J Mol Model] 2024 Aug 21; Vol. 30 (9), pp. 315. Date of Electronic Publication: 2024 Aug 21.
DOI: 10.1007/s00894-024-06114-9
Abstrakt: 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 (λ max  = 313 nm) enables production of vitamin D, while Ver B (λ max  = 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.
(© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)
Databáze: MEDLINE
Externí odkaz: