A Study of 2-Iodobutane by Rotational Spectroscopy

作者：Arsenault Eric A; Obenchain Daniel A; Choi Yoon Jeong; Blake Thomas A; Cooke S A; Novick Stewart E^*

来源：Journal of Physical Chemistry A, 2016, 120(36): 7145-7151.

DOI：10.1021/acs.jpca.6b06938

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, chi was obtained for the gauche (g)-, anti (a)-, and gauche' (g')-conformers as well as the four C-13 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 chi of the iodine nucleus, resulting from conformational and isotopic differences, are discussed. Isotopic substitution of g-2-iodobutane allowed for an r(s) structure to be determined for the carbon backbone. Additionally, isotopic substitution in conjunction with an ab initio structure allowed for a fit of various r(0) structural parameters belonging to g-2-iodobutane.

• 出版日期2016-9-15