Browsing UTSA Faculty and Staff Works by Subject "density functional theory calculations"

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    • Unusually large scalar coupling between geminal protons in saturated pyrimidine 

      Mazzola, Eugene P.; Gutierrez, Osvaldo; Fraenkel, Gideon A.; Chow, Albert; Doyle, Michael P.; Mandler, Michael D.; Dykstra, Ryan; Garg, Deeya; Ridge, Clark D. (Concepts in Magnetic Resonance Part A;Volume 45A, Issue 6, 2018-04-29)
      An unusually large geminal coupling has been observed in a stereochemically rigid system that permits a favorable coupling alignment between the methylene protons and an adjacent carbon-carbon double bond. Such couplings ...