A theoretical study on 1H-indole-2,3-dione complexes with lithium, sodium, and potassium cations.

Fatma Genç Fatma Kandemirli Serap Senturk Dalgic

Published in: Journal of molecular modeling (2024)

were optimized with the wB97XD function using a version of Grimme's D2 dispersion model, and the absorption energy was compared with the calculation made with the B3LYP functional.

Keyphrases

ionic liquid
psychometric properties
solid state
monte carlo