Analysis of rotational structure in the high-resolution infrared spectrum and assignment of vibrational fundamentals of butadiene-2,3-13C2

Abstract

The 2,3-13C2 isotopomer of butadiene was synthesized, and its fundamental vibrational fundamentals were assigned from a study of its infrared and Raman spectra aided with quantum chemical predictions of frequencies, intensities, and Raman depolarization ratios. For two C-type bands in the high-resolution (0.002 cm−1) infrared spectrum, the rotational structure was analyzed. These bands are for ν11 (au) at 907.17 cm−1 and for ν12 (au) at 523.37 cm−1. Ground state and upper state rotational constants were fitted to Watson-type Hamiltonians with a full quartic set of centrifugal distortion constants and two sextic ones. For the ground state, A0 = 1.3545088(7) cm−1, B0 = 0.1469404(1) cm−1, and C0 = 0.1325838(2) cm−1. The small inertial defects of butadiene and two 13C2 isotopomers, as well as for five deuterium isotopomers as previously reported, confirm the planarity of the s-trans rotamer of butadiene.

Publisher

Elsevier

Publication Date

1-1-2006

Publication Title

Journal of Molecular Spectroscopy

Department

Chemistry and Biochemistry

Document Type

Article

DOI

https://dx.doi.org/10.1016/j.jms.2005.11.002

Keywords

Butadiene-2, 3-13C2, High-resolution infrared, Raman, Rotational constants, Vibrational fundamentals, assigned and calculated

Language

English

Format

text

Link to Full Text

Share

COinS