DFT Quantum Chemical Studies on Structural, Nonlinear Optical, Reactivity and Thermodynamic Properties of 4‐Methoxy‐2‐{(E)‐[(thiophen‐2‐yl)ethylimino]methyl}phenol
Quantum chemical investigations of the action of hindered phenol radical stabilizers in lubricant degradation chemistry have been completed. We are currently developing the first mechanistic models of lubricant degradation with the aim of including the chemistry of additives such as radical stabilizers that are found in commercial lubricant formulations. A key component of development of these models is obtaining reliable estimates of the kinetic parameters for all reactions. Specifically, rate constants and structure-reactivity correlations for the interaction of hindered phenol radical stabilizers with small peroxy radicals have been sought using quantum chemistry and transition state theory. Accurate thermodynamic properties of hindered phenol radical stabilizers and structure-reactivity relationships have been obtained. Such relationships provide researchers the ability to quickly estimate reactivity of hindered phenol stabilizers using their thermodynamic properties and therefore may be useful in additive design.
The thermophysical properties of a series of alkyl imidazolium-based ionic liquids with acetophenone over the wide range of composition and at (293.15, 303.15, 313.15, 323.5 and 333.15) K under atmospheric pressure is reported in this study.