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Microwave spectra of /sup 13/CH/sub 3/ /sup 12/CD/sub 3/ and /sup 12/CH/sub 3/ /sup 13/CD/sub 3/ and the C--C bond length of ethane

Journal Article · · J. Chem. Phys.; (United States)
OSTI ID:7107751
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We observed the J=2reverse arrow1, K=1 transitions of two doubly labeled ethanes /sup 13/CH/sub 3/ /sup 12/CD/sub 3/ and /sup 12/CH/sub 3/ /sup 13/CD/sub 3/, which were contained in natural abundance in a CH/sub 3/CD/sub 3/ sample. The measured frequencies were subsequently made more accurate by using enriched samples. Assuming the centrifugal distortion constants D/sub J/ and D/sub JK/, which were determined for /sup 12/CH/sub 3/ /sup 12/CD/sub 3/, we calculated the B/sub 0/ constants to be 16 088.42/sub 8/ +- 0.030 and 16 251.91/sub 4/ +- 0.030 MHz for /sup 13/CH/sub 3/ /sup 12/CD/sub 3/ and /sup 12/CH/sub 3/ /sup 13/CD/sub 3/, respectively. By combining these with the B/sub 0/ of /sup 12/CH/sub 3/ /sup 12/CD/sub 3/(16 474.43/sub 8/ +- 0.030 MHz), we derived the r/sub s/ distance of C--C to be 1.52613/sub 1/ +- 0.000083 A, where the error was due to uncertainties of the rotational constants. We also calculated the r/sub z/(C--C) distance to be 1.531/sub 2/ A in /sup 12/CH/sub 3/ /sup 12/CD/sub 3/ by transferring Kuchitsu's r/sub z/(C--H), r/sub z/(C--D), theta/sub z/(CCH), and theta/sub z/(CCD). We evaluated the dipole moments of the two species from the Stark effects to be 0.0106/sub 7/ +- 0.00010 D and 0.0109/sub 4/ +- 0.00011 D for /sup 13/CH/sub 3/ /sup 12/CD/sub 3/ and /sup 12/CH/sub 3/ /sup 13/CD/sub 3/, respectively, which were to be compared with 0.01078 +- 0.00009 D of /sup 12/CH/sub 3/ /sup 12/CD/sub 3/.
Research Organization:
Institute for Molecular Science, Okazaki 444, Japan
OSTI ID:
7107751
Journal Information:
J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 66:6; ISSN JCPSA
Country of Publication:
United States
Language:
English

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400302* -- Organic Chemistry-- Isotope Effects-- (-1987)
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALKANES
BOND LENGTHS
CARBON 13
CARBON ISOTOPES
DEUTERIUM
DIPOLE MOMENTS
ETHANE
EVEN-ODD NUCLEI
HYDROCARBONS
HYDROGEN ISOTOPES
ISOTOPE EFFECTS
ISOTOPES
LIGHT NUCLEI
MICROWAVE SPECTRA
NUCLEI
ODD-ODD NUCLEI
ORGANIC COMPOUNDS
SPECTRA
STABLE ISOTOPES