The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level

Photochemical electrocyclic ring closure and leaving group expulsion from N-(9-oxothioxanthenyl)benzothiophene carboxamides

“…[35][36][37] All calculated 55 structures were tested for wavefunction stability. Geometry optimizations were performed without any geometric restraints followed by harmonic vibrational frequency calculations, and the nature of the transition structures found was verified by following the reaction path using intrinsic reaction coordinate (IRC …”

5-Membered cyclic ethers via phenonium ion mediated cyclization through carbonate chemistry

“…Since the experimental part of the study was carried out in the liquid phase, solvent was simulated using the polarized continuum method, within the SMD [62] and IEF-PCM [63] schemes. The dielectric constant was set on the basis of literature values [64] as ε = 3.087, while ε inf = 1.87.…”

Structure of Hybrid Interpolymeric Complexes of Polyvinyl Alcohol and Halides of Second Group Elements

“…B3LYP[+GD3BJ] geometries and electron densities were used for this purpose. Solvent effects were taken into account via the implicit polarizable continuum model in its integral equation formalism (IEF−PCM) [28] with radii and nonelectrostatic terms for Truhlar and coworkers' SMD solvation model [29]. The standard values for dielectric constant and refractive index were always assumed (solvent = ethanol).…”