Heats of formation and protonation thermochemistry of gaseous benzaldehyde, tropone and quinone methides (original) (raw)

Chemical Physics Letters, 2010

Abstract

Quantum chemistry calculations using composite G3B3, G3MP2B3 and CBS-QB3 methods were performed for benzaldehyde, 1, tropone, 2, ortho-quinone methide, 3, para-quinone methide, 4, their protonated forms 1H+–4H+ and the isomeric meta-hydroxybenzyl cation 5H+. The G3B3 298K heats of formation values obtained in this work are: −39, 61, 52, 39, 661, 679, 699, 680 and 733kJmol−1 for 1–4, 1H+–5H+, respectively. At

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