화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.119, No.39, 10016-10021, 2015
Microwave Spectrum for a Second Higher Energy Conformer of Cyclopropanecarboxylic Acid and Determination of the Gas Phase Structure of the Ground State
Microwave spectra for a higher-energy conformer of cyclopropanecarboxylic acid (CPCA) were measured using a Flygare-Balle-type pulsed-beam Fourier transform microwave spectrometer. The rotational constants (in megahertz) and centrifugal distortion constants (in kilohertz) for this higher-energy conformer are A = 7452.3132(57), B = 2789.8602(43), C = 2415.0725(40), D-J = 0.29(53), and D-JK = 25(12). Differences between rotational constants for this excited-state conformation and the ground state are primarily due to the acidic OH bond moving from a position cis relative to the cydopropyl group about the C-1-C-9 bond to the more stable trans conformation. Calculations indicate that the relative abundance of the higher-energy state should be 15% to 17% at room temperature, but the observed relative abundance for the supersonic expansion conditions is about 1%. The measurements of rotational transitions for the trans form of CPCA were extended to include all of the unique C-13 singly substituted positions. These measurements, along with previously measured transitions of the parent and -OD isotopologues, were used to determine a best-fit gas-phase structure.