Rotational Spectra of the Anti-Anti Conformer of N-Butylgermane

Details Rotational Spectra of the Anti-Anti Conformer of N-Butylgermane Rotational Spectra of the Anti-Anti Conformer of N-Butylgermane

Jun 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..confemh10p&link_type=abstract

"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec

Computer Science

Microwave

Scientific paper

Rotational spectra for the five naturally occurring germanium isotopologues of the anti-anti conformer of n-butylgermane have been measured using a Fourier-transform microwave spectrometer operating in the 4-18 GHz range. This conformer, determined by ab initio calculations at the MP2/6-311++G(2d,2p) level to be the most stable of five possible conformers, has a heavy atom planar structure and dipole moment values (for the ^{74}Ge species) of μ_a = 0.7332(85) D and μ_b = 0.489(46) D, with μ_{ total} = 0.881(26) D. Nuclear quadrupole coupling constants have also been determined for the I = 9/2 ^{73}Ge nucleus and are in reasonable agreement with ab initio calculations. Small splittings, which were particularly apparent on the very weak b-type transitions for all isotopic species, are presumably due to rotation of one or both of the internal rotors (CH_3 and GeH_3) although these splittings have not yet been resolved sufficiently well to allow determination of any internal rotation parameters. The spectroscopic data will be discussed in relation to ab initio results and compared with results for similar species.

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