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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. Additionally, closely spaced pairs of tunneling states arising from internal water motion were observed in the monohydrate spectra except in the case where R = R' = CF$_{3}$.
Issue Date:2021-06-23
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Date Available in IDEALS:2021-09-24

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