TY - JOUR
T1 - Microwave spectrum and molecular structure parameters for the 1,2-cyclohexanedione (monoenolic)-formic acid dimer
AU - Pejlovas, Aaron M.
AU - Barfield, Michael
AU - Kukolich, Stephen G.
N1 - Funding Information:
This material is based upon work supported by the National Science Foundation under Grant no. CHE-10557796 at the University of Arizona. We thank Kexin Li and Booshnam Dinakaran for help with the data collection and analysis.
Publisher Copyright:
© 2014 Elsevier B.V. All rights reserved.
PY - 2014/10/3
Y1 - 2014/10/3
N2 - The microwave spectrum for the 1,2-cyclohexanedione (monoenolic)-formic acid dimer was measured for four isotopologues in the 4.5-9 GHz range using a Flygare-Balle type spectrometer. Rotational and distortion constants (A, B, C, DJ, DJK) were obtained. Measured rotational constants were used in a least squares fit to determine some of the gas phase structural parameters of the dimer. Rotational constants and distortion constants of the parent isotopologue are A = 2415.044(18) MHz, B = 543.6907(2) MHz, C = 451.6663(2) MHz, DJ= 0.0220(13) kHz, and DJK= 0.119(31) kHz. The experimental hydrogen bond lengths are 1.97 Å, somewhat longer than the values calculated using gaussian 09 with MP2/6-311++G∗∗.
AB - The microwave spectrum for the 1,2-cyclohexanedione (monoenolic)-formic acid dimer was measured for four isotopologues in the 4.5-9 GHz range using a Flygare-Balle type spectrometer. Rotational and distortion constants (A, B, C, DJ, DJK) were obtained. Measured rotational constants were used in a least squares fit to determine some of the gas phase structural parameters of the dimer. Rotational constants and distortion constants of the parent isotopologue are A = 2415.044(18) MHz, B = 543.6907(2) MHz, C = 451.6663(2) MHz, DJ= 0.0220(13) kHz, and DJK= 0.119(31) kHz. The experimental hydrogen bond lengths are 1.97 Å, somewhat longer than the values calculated using gaussian 09 with MP2/6-311++G∗∗.
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U2 - 10.1016/j.cplett.2014.08.061
DO - 10.1016/j.cplett.2014.08.061
M3 - Article
AN - SCOPUS:84907270611
VL - 613
SP - 86
EP - 89
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -