Specifically, calculations on Group A (HQ, Ali, Qui, and Pur; Figure ) that share a common backbone of 1-hydroxyl group next to the ketone functionality reveal low energy transfer barriers ranging from 1.3 up to 11.2 kcal/mol. The molecules in Group B (Dan, Rhe, and Alo) with 1-and 8-hydroxyl moieties are predicted to be most efficient and barrierless.