Microwave spectrum and iodine nuclear quadrupole coupling constants of 1,1-diiodoethane
نویسندگان
چکیده
The high resolution rotational spectroscopic observation of 1,1-diiodoethane is investigated using a pulsed jet, cavity Fourier transform microwave (FTMW) spectrometer over the frequency range 11.5–18 GHz for first time. constants, centrifugal distortion nuclear spin-rotation coupling and complete tensor components quadrupole both iodine nuclei have been determined reported. fitted constants are A = 4548.320446(47), B 625.629141(55), C 558.798939(43) MHz χaa −1089.8125(7), χbb − χcc −542.3162(13), |χab| 1215.7505(10), χbc 340.8983(14), |χac| 562.4206(19) MHz. No A-E splittings due to methyl group internal rotation were observed. Many dipole-forbidden/electric allowed transitions observed in spectrum large effect. Quantum chemical calculations performed at CCSD(T)/aug-cc-pVTZ-pp level theory. calculated hyperfine used guide data analysis.
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ژورنال
عنوان ژورنال: Journal of Molecular Spectroscopy
سال: 2021
ISSN: ['0022-2852', '1096-083X']
DOI: https://doi.org/10.1016/j.jms.2021.111419