2010 Student Research Conference:
23rd Annual Student Research Conference

A Computational Investigation of Phosphorothiolates using Various Forms of Density Functional Theory
Joshua M. Blechle
Dr. Eric V. Patterson, Faculty Mentor

The computational study of chemical warfare agents using density functional theory (DFT) is a continuing project in the Patterson group, with a particular emphasis on understanding the solvolysis of phosphonothiolates, which have the general formula P(O)RORSR. A recently released functional, M06-2X, is widely regarded as being one of the best available for the study of organic reactions. However, recent calculations on solvolysis of phosphonothiolates show that results obtained with M06-2X vary significantly from results obtained with other density funcitonals. A collaborative effort between Truman State University and the University of Minnesota has been established to investigate this issue. Using a common set of reactions, a variety of density functional and correlated molecular orbital methods will be assessed for their ability to accurately predict reaction pathways for the solvolysis of phosphorothiolates, which are closely related to phosphonothiolates. These results will be used to determine which functionals are better suited to model this unique class of compounds and will help to determine the root cause of the issues seen with M06-2X.

Keywords: Computational Chemistry, Density Functional Theory


Presentation Type: Oral Paper

Session: 34-4
Location: MG 1098
Time: 2:00

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