TY - GEN
T1 - Quantum chemical studies of free-radical, hindered phenol stabilizers
AU - Pfaendtner, Jim
AU - Broadbelt, Linda J.
AU - Wang, Q. Jane
N1 - Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2005
Y1 - 2005
N2 - 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.
AB - 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.
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U2 - 10.1115/wtc2005-64007
DO - 10.1115/wtc2005-64007
M3 - Conference contribution
AN - SCOPUS:32844465958
SN - 0791842010
SN - 9780791842010
T3 - Proceedings of the World Tribology Congress III - 2005
SP - 659
EP - 660
BT - Proceedings of the World Tribology Congress III - 2005
PB - American Society of Mechanical Engineers
T2 - 2005 World Tribology Congress III
Y2 - 12 September 2005 through 16 September 2005
ER -