A Study of 2-Iodobutane by Rotational Spectroscopy
Eric A Arsenault1, Daniel A Obenchain1, Yoon Jeong Choi1
1Department of Chemistry, Wesleyan University , Hall-Atwater Laboratories, 52 Lawn Avenue, Middletown, Connecticut 06459, United States.
Abstract:
Rotational transitions belonging to 2-iodobutane (sec-butyl-iodide, CH3CHICH2CH3) were measured over the frequency range 5.5-16.5 GHz via jet-pulsed Fourier transform microwave spectroscopy. The complete nuclear quadrupole coupling tensor of iodine, χ, was obtained for the gauche (g)-, anti (a)-, and gauche' (g')-conformers as well as the four (13)C isotopologues of the gauche species. Rotational constants, centrifugal distortion constants, quadrupole coupling constants, and nuclear spin-rotation constants were determined for each species. Changes in χ of the iodine nucleus, resulting from conformational and isotopic differences, are discussed. Isotopic substitution of g-2-iodobutane allowed for an rs structure to be determined for the carbon backbone. Additionally, isotopic substitution in conjunction with an ab initio structure allowed for a fit of various r0 structural parameters belonging to g-2-iodobutane.
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