The consistent force field. 4. An optimized set of potential energy functions for aliphatic and alicyclic ethers and anomeric carbon atoms was written by Fabricius, Jesper;Engelsen, Soeren Balling;Rasmussen, Kjeld. And the article was included in New Journal of Chemistry in 1995.Safety of 2-Methoxytetrahydro-2H-pyran This article mentions the following:
A set of potential energy function parameters has been optimized for the ether oxygen and anomeric carbon atoms. The force field is classical except for the use of Morse functions for bond deformation. Optimization was done on internal mol. structure of gases, unit cell dimensions of crystals, and vibrational spectra of gases using the Consistent Force Field program. A previous work led to optimization of 15 parameters for alkanes. The ether parameter set contains 53 parameters, 38 of which were optimized on a database of 11 gas phase structures and 6 crystal structures, and vibrational spectra of 10 compounds The performance of the resulting force field was checked on substances and properties not included in the optimization: energy barrier data calculated with high-level ab initio methods, exptl. thermodn. data, and supplementary data on internal structure, rotational constants and dipole moments. Change of previous strategy from optimization of at. charge parameters on mol. dipole moments to the fitting of partial charges derived from ab initio studies improves the performance with respect to rotamer energies. With the simple classical force field used and with parameters optimized exclusively on exptl. data, we obtained rotational barriers conforming to recent ab initio studies on 2-methoxytetrahydropyran, a model compound for carbohydrates in general and the exo-anomeric effect in particular. In the experiment, the researchers used many compounds, for example, 2-Methoxytetrahydro-2H-pyran (cas: 6581-66-4Safety of 2-Methoxytetrahydro-2H-pyran).
2-Methoxytetrahydro-2H-pyran (cas: 6581-66-4) belongs to tetrahydropyran derivatives. In organic synthesis, the 2-tetrahydropyranyl group is used as a protecting group for alcohols. The reaction of tertiary 1,4- and 1,5-diols with cerium ammonium nitrate at room temperature gives tetrahydrofuran and tetrahydropyran derivatives in high yield and stereoselectivity. Various fragrant compounds have been synthesized using this method.Safety of 2-Methoxytetrahydro-2H-pyran
Referemce:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics