Infrared, Raman, Ultraviolet Absorption, Fluorescence Excitation and Single Vibronic Level Fluorescence Spectra and Ab Initio Calculations of 1,4-Benzodioxan

ORAL

Abstract

The 1,4-benzodioxan molecule is expected to have a twisted C$_{2}$ structure due to the CH$_{2}$-CH$_{2}$ torsional interaction in the electronic ground state and MP2 calculations confirm that. Mid-infrared (IR) and Raman spectra of this molecule in both liquid and vapor phases were recorded and assigned. Density functional theory (DFT) calculations were carried out to predict the vibrational frequencies. The calculated frequencies, after proper scaling, agreed very well with the experimental values. Ultraviolet (UV) absorption, fluorescence excitation (FES) and single vibronic level fluorescence (SVLF) spectra were also obtained and assigned. From those spectra several energy levels of the ring-bending and ring-twisting vibrations in both the electronic ground and excited states were determined.

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Authors

  • Juan Yang

  • Kevin Morris

    Stephen F. Austin State University, Texas A\&M University-Commerce, University of Texas at Arlington, Texas A\&M University, University of North Texas, Dept. of Physics, University of Maryland, College Park, Texas A\&M-Commerce, Mississippi State University, Department of Physics and Institute for Quantum Studies, Texas A\&M University, Texas Tech University, Dept. of Materials Science, University of North Texas, Dept. of Chemistry, University of North Texas, Department of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, WI 54702-4004

  • Kevin Morris

    Stephen F. Austin State University, Texas A\&M University-Commerce, University of Texas at Arlington, Texas A\&M University, University of North Texas, Dept. of Physics, University of Maryland, College Park, Texas A\&M-Commerce, Mississippi State University, Department of Physics and Institute for Quantum Studies, Texas A\&M University, Texas Tech University, Dept. of Materials Science, University of North Texas, Dept. of Chemistry, University of North Texas, Department of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, WI 54702-4004

  • Jaan Laane

    Department of Chemistry, Texas A\&M University, College Station, TX 77843-3255