Abstract:The thermodynamics
and kinetics of the pyrolysis of (+)-catechin,
a building block of the condensed tannins found in recipes for sustainable
binders, are evaluated at the DLPNO-CCSD(T) level and compared to
other methods from quantum chemistry. Using the climbing image nudged
elastic band method coupled with transition state optimization, minimum
energy paths and highest-energy transition states are identified for
the first two pyrolysis steps, a catechol split-off with subsequent
dehydrogenation. While the ca… Show more
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