Rotational Spectra of p-, m-, and o-CYANOPHENOL and Internal Rotation of p-CYANOPHENOL

Details Rotational Spectra of p-, m-, and o-CYANOPHENOL and Internal Rotation of p-CYANOPHENOL Rotational Spectra of p-, m-, and o-CYANOPHENOL and Internal Rotation of p-CYANOPHENOL

Jun 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..confemh15c&link_type=abstract

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

Physics

Microwave

Scientific paper

Rotational spectra of p-, m-, and o-cyanophenol have been measured in the range of 10.5 - 21 GHz and fit using Watson's A-reduction Hamiltonian coupled with nuclear quadrupole coupling interaction terms for the ^{14}N nuclei. Ab initio calculations at the MP2/6-311++G** level predict the cis conformers of m- and o-cyanophenol to be more stable due to the intramolecular hydrogen bonding interaction between the hydroxyl hydrogen and the cyano nitrogen. We recorded 14 a- and b-type rotational transitions for cis m-cyanophenol and 16 a- and b-type rotational transitions for trans m-cyanophenol. The rotational constants are A=3408.9200(2) MHz, B=1205.8269(2) MHz, and C=890.6672(1) MHz and A=3403.1196(3) MHz, B=1208.4903(2) MHz, and C=891.7241(2) MHz for the cis and trans species respectivly. We recorded 25 a- and b-type rotational transitions for cis o-cyanophenol; the rotational constants are A=3053.758(2) MHz, B=1511.2760(3) MHz, and C=1010.7989(2) MHz. The trans conformer of o-cyanophenol was not observed. Rotational transitions of the p-cyanophenol monomer are split due to the symmetric internal rotation of the hydroxyl group with respect to the aromatic ring. We recorded 25 a- and b-type rotational transitions for p-cyanophenol; the b-type transitions are split by 40 MHz. The rotational constants are A=5612.96(2) MHz, B=990.4283(6) MHz, and C=841.9364(6) MHz and the ground state spitting Δ E is 20.1608(6) MHz.

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