Solvation Model for Chloroform Based on Class IV Atomic Charges was written by Giesen, David J.;Chambers, Candee C.;Cramer, Christopher J.;Truhlar, Donald G.. And the article was included in Journal of Physical Chemistry B in 1997.Recommanded Product: 4-Hexylpyridine This article mentions the following:
We present a parametrization of the SM5.4 solvation model, previously applied to aqueous solutions and general organic solvents, for predicting free energies of solvation in chloroform. As in all SM5 models, the calculations are based on a set of geometry-based functional forms for parameterizing at. surface tensions of organic solutes. In particular, the at. surface tensions depend in some cases on distances to nearby atoms. Combining the at. surface tensions with electrostatic effects included in a Fock operator by the generalized Born model enables one to calculate free energies of solvation by a quantum mech. self-consistent reaction field method. At. charges are obtained by both the AM1-CM1A and PM3-CM1P class IV charge models, which yield similar results, and hence the same at. radii and similar surface tension coefficients are used with both charge models. Exptl. free energies of solvation and free energies of transfer from aqueous solution are used to parametrize the theory for chloroform. The parametrization is based on a set of 205 neutral solutes containing H, C, N, O, F, S, Cl, Br, and I that we used previously to parameterize a model for general organic solvents plus 32 addnl. solutes added for this study. For the present parameterization, we used free energies of solvation in chloroform for 88 solutes, free energies of solvation in other solvents for 123 solutes, and free energies of transfer from water to chloroform for 26 other solutes. We obtained a mean unsigned error in the free energies of solvation in chloroform of 0.43 kcal/mol using CM1A at. charges and 0.34 kcal/mol using CM1P at. charges. In the experiment, the researchers used many compounds, for example, 4-Hexylpyridine (cas: 27876-24-0Recommanded Product: 4-Hexylpyridine).
4-Hexylpyridine (cas: 27876-24-0) belongs to pyridine derivatives. The ring atoms in the pyridine molecule are sp2-hybridized. The nitrogen is involved in the 闂?bonding aromatic system using its unhybridized p orbital. The lone pair is in an sp2 orbital, projecting outward from the ring in the same plane as the 闂?bonds. Halopyridines are particularly attractive synthetic building blocks in a variety of cross-coupling methods, including the Suzuki-Miyaura cross-coupling reaction.Recommanded Product: 4-Hexylpyridine