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John D. Roberts
Institute Professor of Chemistry, Emeritus

Publications Relevant to Conformational Analysis

Conformational Equilibria of Ephedrine and Pseudoephedrine and Hydrogen Bonding", Tsai, H. and Roberts, J. D., Magn. Reson. Chem., 30, 828 (1992).  

"Conformational Changes of Butanedioic Acid as a Function of pH as Determined from Changes in Vicinal Proton-Proton Coupling Constants", Lit, E.; Mallon, F.; Tsai, H.; and Roberts, J. D., J. Am. Chem. Soc., 115, 9563 (1993).  

"Organic Chemistry, Applications", D. M. Grant and R. K. Harris, Eds., Encyclopedia of NMR, John Wiley & Sons, New York, 1996, pp. 3386-3500.  

"Conformational Complexity of Succinic Acid and its Monoanion in the Gas Phase and in Solution: Ab Initio Calculations and Monte Carlo Simulations", Price, D. J.; Roberts, J.D.; Jorgensen, W. L.,  J. Am. Chem. Soc., 120, 9672-9679 (1998).  

"Conformational Equilibria of beta-Alanine and Related Compounds as Studied by NMR Spectroscopy",  Gregoire, F.; Wei, S. H.;  Streed, E. W.; Brameld, K. A.; Fort, D.; Hanely, L. J.; Walls,. J. D.; Goddard, W. A.; Roberts, J. D.  J. Am. Chem. Soc., 120, 7537-7543 (1998).  

"An NMR Investigation of the Conformational Equilibria of 2-(2'-Pyridyl)ethylphosphonic Acid in Several Solvents",  Petterson, K A.; Fort, D.; Wei, P. D.; Roberts, J. D.,  Chirality, 14, 204-298 (2002).  

"Ionization Equilibrium of Dicarboxylic Acids in Dimethyl Sulfoxide as Studied by NMR", Choi, P, J.; Petterson, K. A.; Roberts, J. D.  J. Phys. Org. Chem., 15,  278-286 (2002).   

"An NMR and Quantum-Mechanical Investigation of Tetrahydrofuran Solvent Effects on the Conformational Equilibria of 1,4-Butanedioic Acid and its Salts",  Kent IV, D. R.; Petterson, K. A.; Gregoire, F.; Snyder-Frey, E.; Hanely,  L. J.;  Muller, R. P.; Goddard III, W. A.; Roberts, J. D.  J. Am. Chem. Soc., 124, 4481-4486 (2002)  

"An NMR and Quantum Mechanical Investigation of Solvent Effects on Conformational Equilibria of Butanedinitrile",  Kent IV, D. R.; Dey, N.; Davidson, F.; Gregoire, F.; Goddard III, W. A.; Roberts, J. D.,  J. Am. Chem. Soc., 124, 9318-9322 (2002).   

"The Conformations of 1,4-Butanedioic Acid as a Function of Solvent Polarity in a Series of Alcohols as Determined by NMR Spectroscopy", Williams, L. N.; Petterson, K. A.; Roberts, J. D., J. Phys. Chem. A., 106, 491-493 (2002).  

"The Effect of pH on the Rotational Conformations of 1,3-Diamino-2-Hydroxypropane", Cheng, J. M.; Petterson, K. A.; Roberts, J. D.,  Magn. Reson. Chem., 40, 666-671 (2002).   

"Conformations of 2-Carboxy-1,4-butanedioic Acid as a Function of Ionization State in Dimethyl Sulfoxide," Nair, G.: Roberts, J. D., Org. Lett.; 5, 3699– 3701 (2003).  

"Conformations of N,N-diethyl-beta-alanine as a function of solvent", Piro, N.; Stein, R.; Roberts, J. D.,  J. Phys. Org. Chem., 17, 418-422 (2004). 

"An NMR Investigation of the Importance of Intramolecular Hydrogen Bonding in Determining the Conformational Equilibrium of Ethylene Glycol in Solution." Petterson, K. A.; Stein, R. S.; Drake, M. D.; Roberts, J. D.,  Magn. Res. Chem., 43, 225-230 (2005).

"'Objective' Determination of Coupling Constants and Conformational Equilibria by Solvent Variation: A Reevaluation."  Deutsch, P. T.; Roberts, J. D.,  Magn. Res. Chem., 43, 417-423 (2005)/

"Intramolecular Hydrogen Bonding in Disubstituted Ethanes. A Comparison of NH--O- and OH--O- Hydrogen Bonding Through Conformational Analysis of 4-Amino-4-oxobutanoate (Succinamate) and 1,4-Butanoate (Monohydrogen Succinate) Anions",  Rudner, M. S.; Jeremic, S.; Petterson, K. A.; Kent IV, D. R.; Brown, K. A.; Goddard III, W. A.; Roberts, J. D., J. Phys. Chem., 109, 9076-9082, (2005).

"Intramolecular Hydrogen Bonding in Disubstituted Ethanes:General Considerations and Methodology in Quantum Mechanical Calculations of the Conformational Equilibria of Succinamate Monoanion", Rudner, M. S.; Kent IV, D. R.;  Goddard III, W. A.; Roberts, J. D., .J. Phys.Chem., 109, 9083-9088 (2005).

"Conformational Analyses of 2,3-Dihydroxypropanoic Acid as a Function of Solvent and Ionization State as Determined by NMR Spectroscopy." Drake, M.D.; Harsha, A. K.; Terterov, S.; Roberts, J. D., Magn. Res. Chem. 19, 210-219 (2006).