Chemistry, like all the natural sciences, begins with the direct observation of nature¡ª in this case, of matter.585-88-6, Name is Maltitol, SMILES is OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)[C@H](O)CO, belongs to Tetrahydropyrans compound. In a document, author is Stocka, Joanna, introduce the new discover, Formula: C12H24O11.
Conformational diversity of the THF molecule in N-2 matrix by means of FTIR matrix isolation experiment and Car-Parrinello molecular dynamics simulations
Tetrahydrofuran (THF) is a widely used chemical compound, in particular as a solvent in organic and inorganic synthesis. The THF molecule has also an interesting property, namely, undergoes pseudorotation, similar to the case of the cyclopentane. Low energy difference between the envelope (C-s symmetry) and twisted (C-2 symmetry) conformations of the THF molecule leads to the interconversion between the two conformers. We study the influence of the molecular environment (N-2) on the C-s-C-2 equilibrium of tetrahydrofuran in the THF@N-2 system utilizing nitrogen matrix isolation infrared spectroscopy. We observe a different ratio between envelope (Cs) and twisted (C-2) conformations with respect to a change of the temperature. FTIR experimental studies are supported by the results of the static density functional theory calculations and Car-Parrinello molecular dynamics simulations. We focus on the dynamics of the pseudorotation process, in particular, the lifetime of the THF conformations and their mutual rearrangements. On the basis of the THF@N-2 matrix model, with explicit nitrogen molecules, the anharmonic infrared spectra are generated from the Fourier transformation of the dipole moment autocorrelation function. (C) 2020 Elsevier B.V. All rights reserved.
Note that a catalyst decreases the activation energy for both the forward and the reverse reactions and hence accelerates both the forward and the reverse reactions. you can also check out more blogs about 585-88-6. Formula: C12H24O11.
Reference:
Tetrahydropyran – Wikipedia,
,Tetrahydropyran – an overview | ScienceDirect Topics