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

Vincent de Paul ZouaAlbert Fouda AtanganaAtud Quiggle AsiIsmaèl Figapka PagoréSimplice Joel Ndendoung TatsimoRahman Abdoul Ntieche

Published in: Journal of molecular modeling (2024)

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.

Keyphrases

density functional theory
molecular dynamics
molecular docking
molecular dynamics simulations
ionic liquid
crystal structure
data analysis
quantum dots