Chemistry Department

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Daniel H. Ess

Address:

Department of Chemistry and Biochemistry
Brigham Young University
Provo, UT 84602

Office Hours

Office: C403 BNSN

Office Phone: 801-422-9164

Education Information:

BS, Brigham Young University (2000)

Ph.D., University of California, Los Angeles (2007)

Postdoctoral Scholar, California Institute of Technology, Materials and Process Simulation Center (2007-2009)

Postdoctoral Scholar, The Scripps Research Institute, Scripps Florida (2007-2009)

Postdoctoral Scholar, University of North Carolina at Chapel Hill, Energy Frontier Research Center: Solar Fuels and Next Generation Photovoltaics (2009-2010)

Curriculum Vitae:

DanielEss-CV-17Dec2012-forweb.pdf

Organic Chemistry

Research interests include:

Theory and computational chemistry
C-H Bond and small molecule activation
Noncovalent catalysis and organocatalysis
Asymmetric and stereoselective Reactions

Research supported by ACS PRF &

Member of The Center for Catalytic Hydrocarbon Functionalization

http://artsandsciences.virginia.edu/cchf/

Research Group

View research group

Publications:

Selected Publication:

52. Cook, T. C.; Andrus, M. B.; Ess, D. H.*; “Quantum Mechanical Transition-State Analysis Reveals the Precise Origin of Stereoselectivity in Chiral Quaternary Cinchonidinium Phase-Transfer Catalyzed Enoalte Allylation” Org. Lett. 2012, 14, 5836-5839.

51. Zhu, C.; Li, G.; Ess, D. H.; Falck, J. R.; Kurti, L. “Elusive Metal-Free Primary Amination of Arylboronic Acids: Synthetic Studies and Mechanism by Density Functional Theory” J. Am. Chem. Soc. 2012, 134, 18253-18256. (Covered by Chemical & Engineering News: November 5, 2012 page 31; Science and Technology Concentrates)

50. Ghebreghiorgis, T.; Biannic, B.; Kirk, B.; Ess, D. H.*; Aponick, A. “The Importance of Hydrogen Bonding on Stereoselectivity and Catalyst Turnover in the Au-Catalyzed Cyclization of Monoallylic diols” J. Am. Chem. Soc. 2012, 134, 16307-16318.

49. Peng, D.; Hu, X.; Devarajan, D.; Ess, D. H.*; Johnson, E. R.; Yang, W. “Variational Fractional-Spin Density-Functional Theory for Diradicals” J. Chem. Phys. 2012, 137, 114112.

47. Petit, A.; Flygare, J.; Miller, A. T.; Winkel, G.; Ess, D. H.* “Transition-State Metal Aryl bond Stability Determines Regioselectivity in Palladium Acetate Mediated C-H Bond Activation of Heteroarenes” Org. Lett. 2012, 14, 3680-3683.

45. Devarajan, D.; Ess, D. H.* “Metal-Mediated Dihydrogen Activation. What Determines the Transition-State Geometry?” Inorg. Chem. 2012, 51, 6367-6375.

38. Stewart, P. S.; Chen, M.; Roush, W. R.; Ess, D. H.* “Thermodynamic Control of 1,3-Boratropic Shifts of a- and g-Stannyl-Substituted Allylboranes: Hyperconjugation Outweighs Steric Effects” Org. Lett. 2011, 13, 1478-1481.

35. Ess, D. H.*, Johnson, E. R.; Hu, X.; Yang, W. “Singlet-Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory (FS-DFT) J. Phys. Chem. A 2011, 115, 76-83.