The r_0 Structural Parameters of Equatorial Bromocyclobutane, Conformational Stability from Temperature Dependent Infrared Spectra of Xenon Solutions, and Vibrational Assignments

Details The r_0 Structural Parameters of Equatorial Bromocyclobutane, Conformational Stability from Temperature Dependent Infrared Spectra of Xenon Solutions, and Vibrational Assignments The r_0 Structural Parameters of Equatorial Bromocyclobutane, Conformational Stability from Temperature Dependent Infrared Spectra of Xenon Solutions, and Vibrational Assignments

Jun 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..confewg10g&link_type=abstract

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

Computer Science

Infrared/Raman

Scientific paper

Variable temperature (-55 to -100 ^°C) studies of the infrared spectra (4000-400 cm^{-1}) of bromocyclobutane, c-C_4H_7Br dissolved in liquid xenon have been carried out. The infrared spectrum (4000-100 cm^{-1}) of the gas has also been recorded. The enthalpy difference between the more stable equatorial conformer and the axial form, has been determined to be 372 ± 34 cm^{-1} . This experimental value of ΔH is much lower than the average MP2(full) ab initio predicted value of 521 ± 87 cm^{-1}. The percentage of the axial conformer present at ambient temperature is estimated to be 14 ± 1%. By utilizing previously reported microwave rotational constants for the equatorial conformer combined with ab initio MP2(full)/6-311+G(d,p) predicted structural values, adjusted r_0 parameters have been obtained. The determined heavy atom structural parameters for this conformer are with distances(Å) C_α-Br = 1.942(3), C_α-C_β = 1.541(5), C_γ-C_β = 1.552(3)Å and angles in degrees

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