Structure determination of sec-butylbenzene rotamers by UV spectroscopy and ab initio calculations
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Robertson, E. G.
Martin, D. E.
Thompson, C. D.
Morrison, R. J. S.
Philis, J. G.
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peer reviewed
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Chemical Physics Letters
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Sec-butylbenzene has been investigated using resonant two-photon ionization (R2PI) and UV-UV hole-burning spectroscopy aided by ab initio calculations. All three conformers predicted from theory are observed in the spectrum, and are assigned by rotational band contour analysis. The most strongly populated conformer (G1) has a gauche arrangement of the side chain dihedral angle tau(2)(C(1)C(alpha)C(beta)C(gamma)). The populations of the anti (A) and the remaining gauche conformer (G2) are about 7% and 2%, respectively. The alpha methyl group is found to significantly affect the conformational preferences in sec-butylbenzene (sec-BB), compared to n-propylbenzene in which the anti conformer is favored. (c) 2008 Elsevier B.V. All rights reserved.
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2-photon spectroscopy, aromatic-molecules, n-propylbenzene, gas-phase, alkylbenzenes, transition, phenylacetylene, ethylbenzene, benzenes, spectra
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<Go to ISI>://000259150400004
http://ac.els-cdn.com/S0009261408010841/1-s2.0-S0009261408010841-main.pdf?_tid=58f66c07352fd2922450047fe40cbe13&acdnat=1334231904_b023043c37fc796a25603a782faee028
http://ac.els-cdn.com/S0009261408010841/1-s2.0-S0009261408010841-main.pdf?_tid=58f66c07352fd2922450047fe40cbe13&acdnat=1334231904_b023043c37fc796a25603a782faee028
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en
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Πανεπιστήμιο Ιωαννίνων. Σχολή Επιστημών και Τεχνολογιών. Τμήμα Βιολογικών Εφαρμογών και Τεχνολογιών