Quantum chemical studies of free-radical, hindered phenol stabilizers

Jim Pfaendtner, Linda J. Broadbelt*, Q. Jane Wang

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution


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.

Original languageEnglish (US)
Title of host publicationProceedings of the World Tribology Congress III - 2005
PublisherAmerican Society of Mechanical Engineers
Number of pages2
ISBN (Print)0791842010, 9780791842010
StatePublished - 2005
Event2005 World Tribology Congress III - Washington, D.C., United States
Duration: Sep 12 2005Sep 16 2005

Publication series

NameProceedings of the World Tribology Congress III - 2005


Other2005 World Tribology Congress III
Country/TerritoryUnited States
CityWashington, D.C.

ASJC Scopus subject areas

  • General Engineering


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