Microwave and computational studies of hydrated acid anhydrides: capturing a local potential energy minimum and exploring the effect of c(ch3)3 and cf3 substituents
Love, Nathan
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https://hdl.handle.net/2142/107420
Description
Title
Microwave and computational studies of hydrated acid anhydrides: capturing a local potential energy minimum and exploring the effect of c(ch3)3 and cf3 substituents
Author(s)
Love, Nathan
Contributor(s)
Leopold, Kenneth R.
Huff, Anna
Issue Date
2020-06-25
Keyword(s)
Large molecules
Abstract
Microwave studies of hydrated acid anhydrides (RCOOCOR-H$_{2}$O) provide an interesting venue for characterizing local minima on the potential energy landscape of reactive systems. This talk reports the microwave spectra of the monohydrates of pivalic anhydride (R = R' = C(CH$_{3}$)$_{3}$), trifluoracetic anhydride (R = R' = CF$_{3}$), and the mixed pivalic-trifluoroacetic anhydride (R = C(CH$_{3}$)$_{3}$, R' = CF$_{3}$). While the ultimate fate of these species in bulk aqueous solution is hydrolysis to form the parent acids, this work captures the precursor complexes and investigates the effect of R and R' on the geometry of the monohydrate. Microwave spectra of the parent species and their D$_{2}$O and DOH isotopologues are reported, as is an in-depth computational analysis at different levels of theory. Calculated structures show varying degrees of hydrogen bonding and electrophilic-nucleophilic interaction, depending on the particular combination of R and R' groups.
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