Abstract
The high-resolution rotational spectrum of difluoro diiodomethane is reported for the first time. A molecular-beam broadband Fourier transform microwave spectrometer recorded the spectrum over the frequency range of 5.9–18.1 GHz. The rotational constants, centrifugal distortion constants, nuclear quadrupole coupling constants, and nuclear spin-rotation constants for the two equivalent iodine nuclei were determined from fitting 1378 hyperfine transitions of 163 rotational transitions: A = 2743.79691(18)MHz, B = 587.83103(5) MHz, C = 528.72470(5) MHz, χaa = −1213.287(6) MHz, χbb – χcc = −885.210(5) MHz, and χab = 1437.721(5) MHz. 31 dipole-forbidden/quadrupole-allowed transitions, arising from the large nuclear quadrupole coupling effect of iodine, were observed in the spectrum and assigned. Ab initio and quantum chemical calculations, at the MP2/aug-cc-pVTZ-pp and MP2//B3LYP/6-311G** levels of theory, were used to predict the rotational constants, centrifugal distortion constants, nuclear quadrupole coupling constants, and nuclear spin-rotation constants and guide the data analysis.
Recommended Citation
M. J. Carrillo et al., "Microwave Spectrum and Iodine Nuclear Quadrupole Coupling Constants of Difluorodiiodomethane, CF2I2," Journal of Molecular Spectroscopy, vol. 420 thru 421, article no. 112101, Elsevier, Oct 2026.
The definitive version is available at https://doi.org/10.1016/j.jms.2026.112101
Department(s)
Chemistry
Publication Status
Open Access
Keywords and Phrases
Ab initio calculations; Difluorodiiodomethane; FTMW; Iodine nuclear quadrupole coupling constants; Microwave spectroscopy
International Standard Serial Number (ISSN)
1096-083X; 0022-2852
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2026 Elsevier, All rights reserved.
Publication Date
01 Oct 2026
