title: A Study of the Monohydrate and Dihydrate Complexes of Perfluoropropionic Acid Using Chirped-Pulse Fourier Transform Microwave (CP-FTMW) Spectroscopy.
abstract: This work reports the first known spectroscopic observation of the monohydrate and dihydrate complexes of perfluoropropionic acid (PFPA). The spectra have been observed using a chirped-pulse Fourier transform microwave (CP-FTMW) spectrometer in the 7750 to 14,250 MHz region. The structures of the species have been confirmed with the aid of ab initio quantum chemical calculations. Rotational constants A, B, and C have been determined and reported for both species along with centrifugal distortion constants ΔJ, ΔJK, ΔK, δJ, δK for H2O-PFPA and ΔJ, ΔJK, and δJ for (H2O)2-PFPA. Effects due to large amplitude motions were not observable in these experiments. Structures of the complexes have been determined using a combination of experimental second moment values and ab initio results. The complexation of the -OH of one or two water molecules has been found to occur in the plane of the carboxylic acid group forming a six- or eight-member ring.
authors.affiliation: Department of Chemistry, Missouri University of Science and Technology , 400 W. 11th Street, Rolla, Missouri 65401, United States.
authors.forename: G S
authors.initials: GS
authors.lastname: Grubbs
authors.affiliation: Department of Chemistry, Wesleyan University , 52 Lawn Avenue, Middletown, Connecticut 06459, United States.
authors.forename: Daniel A
authors.initials: DA
authors.lastname: Obenchain
authors.affiliation: Department of Chemistry, Wesleyan University , 52 Lawn Avenue, Middletown, Connecticut 06459, United States.
authors.forename: Derek S
authors.initials: DS
authors.lastname: Frank
authors.affiliation: Department of Chemistry, Wesleyan University , 52 Lawn Avenue, Middletown, Connecticut 06459, United States.
authors.forename: Stewart E
authors.initials: SE
authors.lastname: Novick
authors.affiliation: Department of Chemistry, Wesleyan University , 52 Lawn Avenue, Middletown, Connecticut 06459, United States.|School of Natural and Social Sciences, State University of New York-Purchase College , 735 Anderson Hill Road, Purchase, New York 10577, United States.
authors.forename: S A
authors.initials: SA
authors.lastname: Cooke
authors.affiliation: Department of Chemistry, University of Texas Rio Grande Valley , Brownsville, Texas 78520, United States.
authors.forename: Agapito
authors.initials: A
authors.lastname: Serrato
authors.affiliation: Department of Chemistry, University of Texas Rio Grande Valley , Brownsville, Texas 78520, United States.
authors.forename: Wei
authors.initials: W
authors.lastname: Lin