VIBRATIONAL, ELECTRONIC, AND FLUORESCENCE SPECTRA AND AB INITIO CALCULATIONS OF 1,4-BENZODIOXAN

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/30527

Show full item record

Files Size Format View
abstract.gif 15.40Kb GIF image Thumbnail of VIBRATIONAL, ELECTRONIC, AND FLUORESCENCE SPECTRA AND AB INITIO CALCULATIONS OF 1,4-BENZODIOXAN
Ohio Conference.ppt 3.372Mb Microsoft PowerPoint View/Open
Slide1.GIF 7.206Kb GIF image Thumbnail of VIBRATIONAL, ELECTRONIC, AND FLUORESCENCE SPECTRA AND AB INITIO CALCULATIONS OF 1,4-BENZODIOXAN
Slide2.GIF 4.575Kb GIF image Thumbnail of VIBRATIONAL, ELECTRONIC, AND FLUORESCENCE SPECTRA AND AB INITIO CALCULATIONS OF 1,4-BENZODIOXAN
Slide3.GIF 38.31Kb GIF image Thumbnail of VIBRATIONAL, ELECTRONIC, AND FLUORESCENCE SPECTRA AND AB INITIO CALCULATIONS OF 1,4-BENZODIOXAN
Slide4.GIF 47.00Kb GIF image Thumbnail of VIBRATIONAL, ELECTRONIC, AND FLUORESCENCE SPECTRA AND AB INITIO CALCULATIONS OF 1,4-BENZODIOXAN
Slide5.GIF 26.82Kb GIF image Thumbnail of VIBRATIONAL, ELECTRONIC, AND FLUORESCENCE SPECTRA AND AB INITIO CALCULATIONS OF 1,4-BENZODIOXAN
Slide6.GIF 47.89Kb GIF image Thumbnail of VIBRATIONAL, ELECTRONIC, AND FLUORESCENCE SPECTRA AND AB INITIO CALCULATIONS OF 1,4-BENZODIOXAN
Slide7.GIF 55.09Kb GIF image Thumbnail of VIBRATIONAL, ELECTRONIC, AND FLUORESCENCE SPECTRA AND AB INITIO CALCULATIONS OF 1,4-BENZODIOXAN
Slide8.GIF 26.99Kb GIF image Thumbnail of VIBRATIONAL, ELECTRONIC, AND FLUORESCENCE SPECTRA AND AB INITIO CALCULATIONS OF 1,4-BENZODIOXAN
Slide9.GIF 22.06Kb GIF image Thumbnail of VIBRATIONAL, ELECTRONIC, AND FLUORESCENCE SPECTRA AND AB INITIO CALCULATIONS OF 1,4-BENZODIOXAN
Slide10.GIF 54.83Kb GIF image Thumbnail of VIBRATIONAL, ELECTRONIC, AND FLUORESCENCE SPECTRA AND AB INITIO CALCULATIONS OF 1,4-BENZODIOXAN
Slide11.GIF 49.20Kb GIF image Thumbnail of VIBRATIONAL, ELECTRONIC, AND FLUORESCENCE SPECTRA AND AB INITIO CALCULATIONS OF 1,4-BENZODIOXAN
Slide12.GIF 25.49Kb GIF image Thumbnail of VIBRATIONAL, ELECTRONIC, AND FLUORESCENCE SPECTRA AND AB INITIO CALCULATIONS OF 1,4-BENZODIOXAN
Slide13.GIF 9.976Kb GIF image Thumbnail of VIBRATIONAL, ELECTRONIC, AND FLUORESCENCE SPECTRA AND AB INITIO CALCULATIONS OF 1,4-BENZODIOXAN
Slide14.GIF 4.033Kb GIF image Thumbnail of VIBRATIONAL, ELECTRONIC, AND FLUORESCENCE SPECTRA AND AB INITIO CALCULATIONS OF 1,4-BENZODIOXAN

Title: VIBRATIONAL, ELECTRONIC, AND FLUORESCENCE SPECTRA AND AB INITIO CALCULATIONS OF 1,4-BENZODIOXAN
Creators: Yang, Juan; Wagner, Martin; Laane, J.; Autrey, Daniel
Issue Date: 2005
Publisher: Ohio State University
Abstract: The 1,4-benzodioxan molecule has 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, agree 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.
Description: Author Institution: Department of Chemistry, Texas A\&M University, College Station, TX 77843-3255; Department of Natural Sciences, Fayetteville State University, Fayetteville, NC 28301
URI: http://hdl.handle.net/1811/30527
Other Identifiers: 2005-TB-07
Bookmark and Share