skip to main content


This content will become publicly available on May 1, 2018

Title: A study of the conformational isomerism of 1-iodobutane by high resolution rotational spectroscopy

The first microwave study of 1-iodobutane, performed by Steinmetz et al. in 1977, led to the determination of the B+C parameter for the anti-anti- and gauche-anti-conformers. Nearly 40 years later, in this paper this reinvestigation of 1-iodobutane, by high-resolution microwave spectroscopy, led to the determination of rotational constants, centrifugal distortion constants, nuclear quadrupole coupling constants (NQCCs), and nuclear-spin rotation constants belonging to both of the two previously mentioned conformers, in addition to the gauche-gauche-conformer, which was observed in this frequency regime for the first time. Finally, comparisons between the three conformers of 1-iodobutane and other iodo- and bromoalkanes are made, specifically through an analysis of the nuclear quadrupole coupling constants belonging to the iodine and bromine atoms in the respective chemical environments.
; ; ; ;
Publication Date:
Report Number(s):
Journal ID: ISSN 0022-2852; PII: S0022285217300346
Grant/Contract Number:
AC05-76RL01830; CHE-1565276; CNS-0619508
Accepted Manuscript
Journal Name:
Journal of Molecular Spectroscopy
Additional Journal Information:
Journal Volume: 335; Journal Issue: C; Journal ID: ISSN 0022-2852
Research Org:
Wesleyan Univ., Middletown, CT (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org:
USDOE; National Science Foundation (NSF)
Contributing Orgs:
Purchase College SUNY, NY (United States)
Country of Publication:
United States
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 74 ATOMIC AND MOLECULAR PHYSICS; Rotational spectroscopy; Nuclear quadrupole coupling tensor; Conformations; Iodine; Haloalkane; FTMW
OSTI Identifier: