A Complete Structure of Trans-1,2-Dichloroethylene from High-Resolution Infrared Spectroscopy

Abstract

The rotational structure in the C-type bands of the high-resolution (0.002 cm-1), gas-phase infrared spectra of four isotopomers of trans-1,2-dichloroethylene has been analyzed. The C-type band, which is due to CH or CD out-of-plane flapping, is at 897.949 82 (3) cm-1 for the normal species with 35Cl2. For the 35Cl2 variants, the ground-state rotational constants in cm-1 are A = 1.747 268 (3), B = 0.051 570 5 (3), and C = 0.050 080 7 (3) for the normal species; A = 1.677 033 (2), B = 0.051 501 0 (2), and C = 0.049 954 0 (2) for the 13C2 species; and A = 1.181 144 7 (9), B = 0.051 540 7 (2), and C = 0.049 371 9 (2) for the d2 species. For the d2-35Cl37Cl isotopomer, A = 1.180 765 (2), B = 0.050 164 9 (3), and C = 0.048 107 5 (3) cm-1. A substitution structure (rs) was fit and found to have rCH = 1.078 (4) Å, rCC = 1.305 (5) Å, rCCl = 1.740 (3) Å, αCCH = 125.3 (5) Å, and αCCl = 119.9 (4) Å. Structural adjustments in going from the lower energy cis isomer to the higher energy trans isomer are discussed in the context of current qualitative theories of the cis effect.

Publisher

American Chemical Society

Publication Date

1-1-1998

Publication Title

Journal of Physical Chemistry A

Department

Chemistry and Biochemistry

Document Type

Article

DOI

https://dx.doi.org/10.1021/jp981740l

Language

English

Format

text

Link to Full Text

Share

COinS