TITLE

Microwave spectra and structure of the cyclopropanecarboxylic acid-formic acid dimer

AUTHOR(S)
Pejlovas, Aaron M.; Wei Lin; Kukolich, Stephen G.
PUB. DATE
September 2015
SOURCE
Journal of Chemical Physics;2015, Vol. 143 Issue 12, p1
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The rotational spectrum of the cyclopropanecarboxylic acid-formic acid doubly hydrogen bonded dimer has been measured in the 4-11 GHz region using a Flygare-Balle type pulsed-beam Fourier transform microwave spectrometer. Rotational transitions were measured for the parent, four unique singly substituted 13C isotopologues, and a singly deuterated isotopologue. Splittings due to a possible concerted double proton tunneling motion were not observed. Rotational constants (A, B, and C) and centrifugal distortion constants (DJ and DJK) were determined from the measured transitions for the dimer. The values of the rotational (in MHz) and centrifugal distortion constants (in kHz) for the parent isotopologue are A = 4045.4193(16), B = 740.583 80(14), C = 658.567 60(23), DJ = 0.0499(16), and DJK = 0.108(14). A partial gas phase structure of the dimer was derived from the rotational constants of the measured isotopologues, previous structural work on each monomer units and results of the calculations.
ACCESSION #
110167125

 

Related Articles

  • Microwave measurements of proton tunneling and structural parameters for the propiolic acid-formic acid dimer. Daly, Adam M.; Douglass, Kevin O.; Sarkozy, Laszlo C.; Neill, Justin L.; Muckle, Matt T.; Zaleski, Daniel P.; Pate, Brooks H.; Kukolich, Stephen G. // Journal of Chemical Physics;10/21/2011, Vol. 135 Issue 15, p154304 

    Microwave spectra of the propiolic acid-formic acid doubly hydrogen bonded complex were measured in the 1 GHz to 21 GHz range using four different Fourier transform spectrometers. Rotational spectra for seven isotopologues were obtained. For the parent isotopologue, a total of 138 a-dipole...

  • Communication: Spectroscopic measurement of the binding energy of a carboxylic acid-water dimer. Gu, Quanli; Knee, J. L. // Journal of Chemical Physics;5/7/2012, Vol. 136 Issue 17, p171101 

    Infrared-ultraviolet two color pump-probe spectroscopy is used to measure the binding energy, D0, of a carboxylic acid-water dimer where the acid is 9-hydroxy-9-fluorenecarboxylic acid. The acid-water configuration presents a standard structure for the general acid-water interaction where the...

  • Reactions of N,N-diethylhydrazine with formic and o-benzoylbenzoic acids. Akhmedov, K. N.; Tadzhimukhamedov, Kh. S.; Akhmedov, U. Ch.; Tashkhodzhaev, B. B.; Turgunov, K. K.; Tozhiboev, A. // Russian Journal of General Chemistry;Aug2007, Vol. 77 Issue 8, p1337 

    N,N-Diethylhydrazine reacted with formic acid at room temperature to give N,N-diethylhydrazinium formate which lost water molecule on heating to yield N′,N′-diethylformohydrazide. The reaction of N,N-diethylhydrazine with o-benzoylbenzoic acid gave a ionic-molecular salt-like complex...

  • Polar isomer of formic acid dimers formed in helium nanodroplets. Madeja, Frank; Havenith, Martina; Nauta, Klaas; Miller, Roger E.; Chocholousova, Jana; Hobza, Pavel // Journal of Chemical Physics;6/8/2004, Vol. 120 Issue 22, p10554 

    The infrared spectrum of formic acid dimers in helium nanodroplets has been observed corresponding to excitation of the ‘free’ OH and CH stretches. The experimental results are consistent with a polar acyclic structure for the dimer. The formation of this structure in helium, as...

  • Theoretical modeling of the OH stretch infrared spectrum of carboxylic acid dimers based on first-principles anharmonic couplings. Florio, Gina M.; Zwier, Timothy S.; Myshakin, Evgeniy M.; Jordan, Kenneth D.; Sibert, Edwin L. // Journal of Chemical Physics;1/22/2003, Vol. 118 Issue 4, p1735 

    Carboxylic acid dimers serve as prototypical systems for modeling the unusual spectral behavior of the hydride stretch fundamental. Large anharmonic effects associated with the pair of cooperatively strengthened OH···O=C hydrogen bonds produces complicated infrared spectra in which the...

  • Hydrogen bond dynamics in isotopically substituted benzoic acid dimers. Stöckli, A.; Meier, B. H.; Kreis, R.; Meyer, R.; Ernst, R. R. // Journal of Chemical Physics;8/1/1990, Vol. 93 Issue 3, p1502 

    The hydrogen pair transfer in the hydrogen-bonded dimers of benzoic acid and its carboxyl-deuterated species is investigated in the solid. Measurements are reported for the temperature-dependent NMR relaxation time T1 in single crystals containing dimers with one or two carboxylic deuterons....

  • Microwave measurements of the tropolone-formic acid doubly hydrogen bonded dimer. Pejlovas, Aaron M.; Serrato III, Agapito; Wei Lin; Kukolich, Stephen G. // Journal of Chemical Physics;2016, Vol. 144 Issue 4, p1 

    The microwave spectrum was measured for the doubly hydrogen bonded dimer formed between tropolone and formic acid. The predicted symmetry of this dimer was C2v(M), and it was expected that the concerted proton tunneling motion would be observed. After measuring 25 a- and b-type rotational...

  • Hydrogen bond-induced vibronic mode mixing in benzoic acid dimer: A laser-induced fluorescence study. Nandi, Chayan K.; Chakraborty, Tapas // Journal of Chemical Physics;5/8/2004, Vol. 120 Issue 18, p8521 

    Laser-induced dispersed fluorescence spectra of benzoic acid dimer in the cold environment of supersonic jet expansion have been reinvestigated with improved spectral resolution of measurements. The spectra are analyzed with the aid of the normal mode vibrations of the dimer calculated by the ab...

  • The ground-state tunneling splitting of various carboxylic acid dimers. Tautermann, Christofer S.; Voegele, Andreas F.; Liedl, Klaus R. // Journal of Chemical Physics;1/8/2004, Vol. 120 Issue 2, p631 

    Carboxylic acid dimers in gas phase reveal ground-state tunneling splittings due to a double proton transfer between the two subunits. In this study we apply a recently developed accurate semiclassical method to determine the ground-state tunneling splittings of eight different carboxylic acid...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics