Singleton, Daniel individual record

The central focus of the Singleton research group is the study of organic, organometallic, and bioorganic reaction mechanisms, and the key tool that we use in these studies is the determination o kinetic isotope effects (KIEs). In the mid-1990's, we developed a method for the high precision combinatorial determination of small KIEs at natural abundance by NMR. Its direct applicability to complex unlabeled reactants makes this methodology 1-2 orders of magnitude faster than studies requiring labeling. At the same time, it is much more versatile - our technique can look at a great number of reactions that would have been impractical or impossible to study by labeling or mass spectral methods, and the choice of reactants can be readily changed in response to each new experimental result. The simultaneous determination of a complete set of 13C, 2H, and 17O isotope effects possible with our methodology provides a much greater level of information than available from conventional methods. In addition, substantial evidence has accumulated supporting the reliable accuracy of our results.

selected publications
Academic Articles108
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  • Leibfarth, F., Helms, B. A., Pentzer, E., Singleton, D. A., & Lutkenhaus, J. (2020). When Is an Article ‘Good’ Enough?. 2(4), 278-279.
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  • Roytman, V. A., Jin, S., Nguyen, V. T., Nguyen, V. D., Haug, G. C., Larionov, O. V., & Singleton, D. A. (2019). Bond Memory in Dynamically Determined Stereoselectivity. 142(1), 85-88.
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  • Roytman, V. A., & Singleton, D. A. (2019). Comment on "Activation of methane to CH3 +: A selective industrial route to methanesulfonic acid".. Science. 364(6440), eaax7083.
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Conference Papers12
  • Biswas, B., Collins, S. C., & Singleton, D. A. (2014). Insights into the facility of "forbidden" [1,2]-sigmatropic rearrangements. 248,
  • Biswas, B. B., Collins, S., & Singleton, D. A (2013). Origin of common competition between "allowed" [2,3]- and "forbidden" [1,2]- sigmatropic rearrangements: A mechanistic investigation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 246,
  • Singleton, D. A., & Waas, J. R (2012). Reaction of tropone with dienes: [6+4] vs. [8+2] cycloaddition. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 244,
  • Singleton, D. A (2008). ORGN 295-Failure of the transition state paradigm in common organic reactions. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 236,
chaired theses and dissertations
First Name
Last Name
mailing address
Texas A&M University; Chemistry Department; 3255 TAMU
College Station, TX 77843-3255