Vibrational spectra and DFT calculations of tetralin and 1,4-benzodioxan Academic Article uri icon

abstract

  • The infrared and Raman spectra of vapor-phase and liquid-phase tetralin (TET) and 1,4-benzodioxan (14BZD) have been recorded and assigned. Calculations for the structures were carried out using the MP2/cc-pvtz (triple zeta) basis set, and the twisting angles were calculated to be 31.4 for TET and 30.1 for 14BZD. The barriers to planarity were calculated to be 4809 and 4093 cm-1, respectively. Density functional theory calculations for both planar (C2v) and twisted (C2) structures were carried out to predict the vibrational frequencies. After scaling, the agreement with the experimental values was excellent for C2 symmetry. Almost all frequencies below 1350 cm-1 were calculated to be within 10 cm-1 of the experimental values. Frequencies calculated for the C2v structures preclude the possibility of many vibrational interactions and hence agree more poorly. 2003 Elsevier B.V. All rights reserved.

published proceedings

  • JOURNAL OF MOLECULAR STRUCTURE

author list (cited authors)

  • Autrey, D., Yang, J., & Laane, J.

citation count

  • 24

complete list of authors

  • Autrey, D||Yang, J||Laane, J

publication date

  • December 2003