Solvent effects on the first hyperpolarizability of retinal derivatives

Solvent effects on the spectroscopic properties of cannabinoids derivatives: A theoretical study using PCM

“…Such DFT functionals have demonstrated good results for spectroscopic properties of organic systems in aqueous solution, as can be seen in references [28–31]. Furthermore, previous works also indicate a good efficiency in predicting spectroscopic properties obtained from geometries optimized with MP2 [28, 32, 33].…”

Molecular dynamic simulations, GIAO‐NMR and TD‐DFT spectroscopy analyze for zwitterionic isoleucine (ILE)N, 1 ≤ N ≤ 6, in water solution

“…In these configurations, the molecule of interest was centered in the simulation box and all water molecules were treated as point charges using the atomic charges of the water TIP3P 40 model. Point charge treatment for solvent have shown efficiency in describing solvent effects in solvated systems as can be seen previous works 29,30,42–44 . Thus, for each ILE molecules, 100 quantum calculations were performed to obtain spectroscopic properties.…”

A comprehensive study on the photophysical and non-linear optical properties of thienyl-chalcone derivatives

“…This paper includes the theoretical calculations based on the density functional theory (DFT) method to study the optical properties. There are numerous computational studies regarding the solvent effect on the NLO of molecules, [36][37][38][39][40][41][42] however, the comparison of the NLO properties between (i) vacuum, (ii) liquid, and (iii) crystalline environments is yet to be reported. In this paper, the photophysical and non-linear properties of 3A25D2 and 3A25D4 molecules were calculated in different environments, namely, vacuum, polarizable continuum model as the solvent model, and supramolecular approach as the crystalline environment, and in-depth discussion has been carried out.…”