Journal article

Publication year: 1998

Pages: 6745-6752

Journal: The Journal of Physical Chemistry A

Volume number: 102

Issue number: 34

ISSN: 1089-5639

DOI Link: https://doi.org/10.1021/jp981740l

Publisher: American Chemical Society

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 Cl-35(2). For the Cl-35(2) 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 C-13(2) species; and A = 1.181 144 7 (9), B = 0.051 540 7 (2), and C = 0.049 371 9 (2) for the d(2) species. For the d(2)-(SClCl)-S-35-Cl-37 isotopomer, A = 1.180 765 (2), B = 0.050 164 9 (3), and C = 0.048 207 5 (3) cm(-1). A substitution structure (r(s)) was fit and found to have r(CH) = 1.078 (4) Angstrom, r(CC) = 1.305 (5) Angstrom, r(CCl) = 1.740 (3) Angstrom, alpha(CCH) = 125.3 (5) Angstrom, and alpha(CCl) = 119.9 (4) Angstrom. 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.

Harvard Citation style: Craig, N., Appleman, R., Barnes, H., Morales, E., Smith, J., Klee, S., et al. (1998) A complete structure of trans-1,2-dichloroethylene from high-resolution infrared spectroscopy, The Journal of Physical Chemistry A, 102(34), pp. 6745-6752. https://doi.org/10.1021/jp981740l

APA Citation style: Craig, N., Appleman, R., Barnes, H., Morales, E., Smith, J., Klee, S., Lock, M., & Mellau, G. (1998). A complete structure of trans-1,2-dichloroethylene from high-resolution infrared spectroscopy. The Journal of Physical Chemistry A. 102(34), 6745-6752. https://doi.org/10.1021/jp981740l