A new application about C4H6O5

But sometimes, even after several years of basic chemistry education, it is not easy to form a clear picture on how they govern reactivity! 636-61-3, you can contact me at any time and look forward to more communication. Electric Literature of 636-61-3.

In chemical reaction engineering, simulations are useful for investigating and optimizing a particular reaction process or system., Electric Literature of 636-61-3, Introducing a new discovery about 636-61-3, Name is (R)-2-Hydroxysuccinic acid, molecular formula is C4H6O5, belongs to benzisoxazole compound. In a document, author is Sambasivarao, Somisetti V..

OPLS-AA force field parameters have been developed and validated for use in the simulation of 68 unique combinations of room temperature ionic liquids featuring 1-alkyl-3-methylimidazolium [RMIM] (R = Me, Et, Bu, Hex, Oct), N-alkylpyridinium [RPyr], and choline cations, along with Cl-, PF6-, BF4-, NO3-, AlCl4-, Al2Cl7-, TfO-, saccharinate, and acesulfamate anions. The new parameters were fit to conformational profiles from gas-phase ab initio calculations at the LMP2/cc-pVTZ(-f)//HF/6-31 G(d) theory level and compared to experimental condensed-phase structural and thermodynamic data. Monte Carlo simulations of the ionic liquids, gave relative deviations from experimental densities of ca. 1-3% at 25 degrees C for most combinations and also yielded close agreement over a temperature range of 5 to 90 degrees C. Predicted heats of vaporization compared well with available experimental data and estimates. Transferability of the new parameters to multiple alkyl side-chain lengths for [RMIM] and [RPyr] was determined to give excellent agreement with charges and torsion potentials developed specific to desired alkyl lengths in 35 separate ionic liquid simulations. As further validation of the newly developed parameters, the Kemp elimination reaction of benzisoxazole via piperidine was computed in 1-butyl-3-methylimidazolium hexafluorophosphate [BMIM][PF6] using mixed quantum and molecular mechanics (QM/MM) simulations and was found to give close agreement with the experimental free energy of activation.

But sometimes, even after several years of basic chemistry education, it is not easy to form a clear picture on how they govern reactivity! 636-61-3, you can contact me at any time and look forward to more communication. Electric Literature of 636-61-3.

Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics