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

Title:
A Complete Structure of Trans-1,2-Dichloroethylene from High-Resolution Infrared Spectroscopy
Authors:
Craig, Norman C.; Appleman, Rebecca A.; Barnes, Helen E.; Morales, Emilio; Smith, Jason A.; Klee, Stefan; Lock, Michael; Mellau, Georg C.
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.
Citation:
Craig, Norman C., Rebecca A. Appleman, Helen E. Barnes, Emilio Morales, Jason A. Smith, Stefan Klee, Michael Lock, and Georg C. Mellau. 1998. "A Complete Structure of Trans-1,2-Dichloroethylene from High-Resolution Infrared Spectroscopy." The Journal of Physical Chemistry A 102(34): 6745-6752.
Publisher:
American Chemical Society
DATE ISSUED:
1998
Department:
Chemistry
Type:
Article
PUBLISHED VERSION:
10.1021/jp981740l
PERMANENT LINK:
http://hdl.handle.net/11282/333976

Full metadata record

DC FieldValue Language
dc.contributor.authorCraig, Norman C.en
dc.contributor.authorAppleman, Rebecca A.en
dc.contributor.authorBarnes, Helen E.en
dc.contributor.authorMorales, Emilioen
dc.contributor.authorSmith, Jason A.en
dc.contributor.authorKlee, Stefanen
dc.contributor.authorLock, Michaelen
dc.contributor.authorMellau, Georg C.en
dc.date.accessioned2014-11-10T14:11:51Z-
dc.date.available2014-11-10T14:11:51Z-
dc.date.issued1998en
dc.identifier.citationCraig, Norman C., Rebecca A. Appleman, Helen E. Barnes, Emilio Morales, Jason A. Smith, Stefan Klee, Michael Lock, and Georg C. Mellau. 1998. "A Complete Structure of Trans-1,2-Dichloroethylene from High-Resolution Infrared Spectroscopy." The Journal of Physical Chemistry A 102(34): 6745-6752.en
dc.identifier.issn1089-5639en
dc.identifier.urihttp://hdl.handle.net/11282/333976-
dc.description.abstractThe 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.en
dc.language.isoen_USen
dc.publisherAmerican Chemical Societyen
dc.identifier.doi10.1021/jp981740len
dc.subject.departmentChemistryen
dc.titleA Complete Structure of Trans-1,2-Dichloroethylene from High-Resolution Infrared Spectroscopyen
dc.typeArticleen
dc.identifier.journalJournal of Physical Chemistry Aen
dc.identifier.volume102en
dc.identifier.issue34en
dc.identifier.startpage6745en
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