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Journal of molecular spectroscopy v.342, 2017년, pp.109 - 115   SCI SCIE
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The rotational spectrum and complete heavy atom structure of the chiral molecule verbenone

Marshall, Frank E. (Department of Chemistry, Missouri University of Science and Technology, 142 Schrenk Hall, 400 W. 11<sup>th</sup>St., Rolla, MO 65409, USA ) ; Sedo, Galen (Department of Natural Sciences, University of Virginia's College at Wise, 1 College Avenue, Wise, VA 24293, USA ) ; West, Channing (Department of Chemistry, University of Virginia, McCormick Rd., P.O. Box 400319, Charlottesville, VA 22904, USA ) ; Pate, Brooks H. (Department of Chemistry, University of Virginia, McCormick Rd., P.O. Box 400319, Charlottesville, VA 22904, USA ) ; Allpress, Stephanie M. (Department of Chemistry, University of Leicester, University Rd., Leicester LE1 7RH, UK ) ; Evans, Corey J. (Department of Chemistry, University of Leicester, University Rd., Leicester LE1 7RH, UK ) ; Godfrey, Peter D. (School of Chemistry, Monash University, Box 23, Victoria 3800, Australia ) ; McNaughton, Don (School of Chemistry, Monash University, Box 23, Victoria 3800, Australia ) ; Grubbs II, G.S. (Department of Chemistry, Missouri University of Science and Technology, 142 Schrenk Hall, 400 W. 11<sup>th</sup>St., Rolla, MO 65409, USA ) ;
  • 초록  

    Abstract As the first step of a two-part chiral tagging experiment, the spectrum and subsequent isotopologue analysis on the heavy atoms of (1S)-(-)-Verbenone is presented. The spectrum has been recorded up to 69GHz on three spectrometers, one CP-FTMW spectrometer from the University of Virginia functional from 2 to 8GHz, a CP-FTMW spectrometer operational in the 6–18GHz range located at the Missouri University of Science and Technology, and a Stark-modulated spectrometer operational from 48 to 72GHz. 1250 transitions have been assigned to the parent and isotopologues for the predominantly b -type spectrum. Rotational constants and quartic centrifugal distortion constants have been determined for the parent species while for the 11 isotopologues only rotational constants have been determined. A Kraitchman analysis has been performed and the resulting coordinates are reported. The experimental heavy-atom structure has been compared to previously studied bicyclic terpenes and the computational structure and is found to be in excellent agreement with both, showing reliability of the theoretical approaches needed for the future chiral tagging work. Highlights Complete heavy-atom structure of chiral molecule verbenone determined with rotational spectroscopy. Quantum chemical calculations are fast and accurate and are in superb agreement with experimental structure. Parent isotopologue measured and assigned from 2 to 69GHz. Graphical abstract [DISPLAY OMISSION]


  • 주제어

    Verbenone .   CP-FTMW .   Rotational spectroscopy .   Chiral .   Geometric structure.  

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