The effects of the replacement of CH2 groups by oxygen atoms have been studied in the C(CH2)3-nOn series of diradicals for n = 0 – 3. High quality ab initio calculations have been performed, not only to predict the value of ΔEST in each member of this series, but also to assign the peaks observed in the negative ion photoelectron (NIPE) spectra of the corresponding radical anions. NIPE spectroscopy has previously led to experimental values of ΔEST = 16.2 kcal/mol in TMM and ΔEST = -1.3 kcal/mol in OXA. This lecture will focus on calculations of and experiments on the effect that replacement of two or all three CH2 groups in TMM by oxygens has on ΔEST in DHAA and in CO3.

What is the effect of the replacement of CH2 by O on the measured and calculated values of the singlet-triplet energy difference (ΔEST) in trimethylenemethane (TMM), oxyallyl (OXA), dehydroacetic acid (DHAA), and carbon trioxide (CO3)?

253rd National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.