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 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 Subject(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. Issue Date: 25-Jun-20 Publisher: International Symposium on Molecular Spectroscopy Citation Info: APS Genre: CONFERENCE PAPER/PRESENTATION Type: Text Language: English URI: http://hdl.handle.net/2142/107420 Date Available in IDEALS: 2020-06-26
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