Publications

Khuong, K. S.; Beaudry, C. M.; Trauner, D.; Houk, K. N. "Dienophile Twisting and Substituent Effects Influence Reaction Rates of Intramolecular Diels-Alder Cycloadditions:  A DFT Study" J. Am. Chem. Soc. 2005 127,, 3688-3689. pdf

 

Khuong, K. S.; Jones, W. H.; Pryor, W. A.; Houk, K. N.  “The Mechanism of the Self Initiated Thermal Polymerization of Styrene.  Theoretical Solution of a Classic Problem” J. Am. Chem. Soc. 2005, 127, 1265-1277. pdf

 

Guner, V.; Khuong, K. S.; Chuma, A.; Pulay, P.; Houk, K. N.  “The performance of the Handy/Cohen functionals, OLYP and O3LYP, for the computation of hydrocarbon pericyclic reaction activation barriers” J. Phys. Chem. A 2004, 108, 2959-2965. pdf

     

 Guner, V.; Khuong, K. S.; Leach, A. G.; Lee, P. S.; Bartberger, M. D.; Houk, K. N. “A standard set of pericyclic reactions of hydrocarbons for the benchmarking of computational methods:  The performance of ab initio, density functional, CASSCF, CASPT2, and CBS-QB3 methods for the prediction of activation barriers, reaction energetics, and transition state geometries.  J. Phys. Chem. A 2003, 107, 11445-11459. pdf

 

 Limanto, J.; Khuong, K. S.; Houk, K. N.; Snapper, M. L. “Intramolecular cycloadditions of cyclobutadiene with dienes:  Experimental and computational studies of the competing (2+2) and (4+2) modes of reaction.”  J. Am. Chem. Soc. 2003, 125, 16310-16321. pdf

 

 Khuong, K. S.; Houk, K. N.  “One-bond, two-bond, and three-bond mechanisms in thermal deazetizations of 2,3-diazabicyclo[2.2.2]oct-2-enes, trans-azomethane, and 2,3-diazabicyclo[2.2.1]hept-2-ene”  J. Am. Chem. Soc. 2003, 125, 14867-14883. pdf

 

 Limanto, J.; Tallarico, J. A.; Porter, J. R.; Khuong, K. S.; Houk, K. N.; Snapper, M. L.  “Intramolecular Cycloadditions of Cyclobutadiene with Olefins”  J. Am. Chem. Soc. 2002, 124, 14748-14758. pdf   This work was recently highlighted in an article Forecasting with Chemicals.

 

 Khaledy, M. M.; Kalani, M. Y. S.; Khuong, K. S.; Houk, K. N.; Aviyente, V.; Neier, R.; Soldermann, N.; Velker, J.  “Origins of Boat or Chair Preferences in the Ireland-Claisen Rearrangements of Cyclohexenyl Esters: A Theoretical Study.”  J. Org. Chem. 2003, 68, 572-577.  pdf

 

 Schmieder, K.; Levitus, M.; Dang, H.; Garcia-Garibay, M. A.  “Photophysical Properties of Coplanar and Twisted 1,4-Bis(9-ethynylanthracenyl)benzene. Rotational Equilibration in the Excited States of Diaryalkynes”    J. Phys. Chem. A  2002, 106, 1551-1556.  pdf

 

 Levitus, M.; Zepeda, G.; Dang, H.; Godinez, C.; Khuong, T.-A. V.; Schmieder, K.; Garcia-Garibay, M. A.  “Steps To Demarcate the Effects of Chromophore Aggregation and Planarization in Poly(phenyleneethynylene)s. 2. The Photophysics of 1,4-Diethynyl-2-fluorobenzene in Solution and in Crystals” J. Org. Chem. 2001, 66, 3188-3195.  pdf

     

 Levitus, M.; Schmieder, K.; Ricks, H.; Shimizu, K. D.; Bunz, U. H. F.; Garcia-Garibay, M. A.  “Steps To Demarcate the Effects of Chromophore Aggregation and Planarization in Poly(phenyleneethynylene)s. 1. Rotationally Interrupted Conjugation in the Excited States of 1,4-Bis(phenylethynyl)benzene.” J. Am. Chem. Soc. 2001, 123, 4259-4265.  pdf