Infrared and Raman spectra and molecular mechanics calculations of 4H-pyran and related molecules Academic Article uri icon

abstract

  • The infrared and Raman spectra of 4H-pyran have been analyzed and assigned in terms of C2v symmetry. Molecular mechanics calculations (MM3) have been carried out for this molecule and also for 1,4-cyclohexadiene and 1,4-dioxin in order to compare the calculated vibrational frequencies with those observed. In most cases the MM3 calculations do a reasonable job of estimating the frequencies. Band type calculations were carried out to aid with the assignments. 1996 Elsevier Science B.V. All rights reserved.

published proceedings

  • JOURNAL OF MOLECULAR STRUCTURE

author list (cited authors)

  • Choo, J., Lee, K. H., & Laane, J.

citation count

  • 7

complete list of authors

  • Choo, J||Lee, KH||Laane, J

publication date

  • February 1996