Restricted Research - Award List, Note/Discussion Page

Fiscal Year: 2021

176  University of North Texas  (84472)

Principal Investigator: Cundari,Thomas Richard

Total Amount of Contract, Award, or Gift (Annual before 2011): $ 375,948

Exceeds $250,000 (Is it flagged?): Yes

Start and End Dates: - 8/31/23

Restricted Research: YES

Academic Discipline: Chemistry

Department, Center, School, or Institute: College of Science

Title of Contract, Award, or Gift: Fundamental Acid/Base Properties of Hydrocarbon C-H Bonds and Metal-Elements Active Sites

Name of Granting or Contracting Agency/Entity: National Science Foundation

Program Title: N/A
CFDA Linked: Mathematical and Physical Sciences


1.1.1 (SAM); Proposed Research: Separate, but interrelated, projects in catalysis are described. Projects are connected via the importance of acid and base properties of alkane C–H bonds and metal-ligand active sites, respectively. In short, we seek to discern the extent one must ameliorate the former and enhance the latter to permit efficient catalytic functionalization of light alkanes without resorting to super-acid/-base reagents. Scientific foci include quantum chemistry – integrated with statistical/machine learning methods – to identify key factors that influence (a) substrate C–H bond acidity in the coordination sphere of a metal complex, and (b) basicity of homogeneous and heterogeneous metal-element active sites, and the relationship of (a) and (b) to free energy profiles for catalytic alkane functionalization. Projects incorporate state-of-the-art computational chemistry, appropriate for PhD students – assisted by undergrads – but suitably challenging to aid their development as independent scientists, equipped to use an array of research tools, with excellent communication skills, equipped to succeed in the modern, multi-disciplinary research enterprise.

Discussion: No discussion notes


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