Nuclear Quadrupole Coupling Constants of Chlorine and Microwave Spectrum, Structure, and ab Initio Calculation of 1-Chloro-1,1,2-trifluoroethane |
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Authors: | Bingxin LiuYoshio Tatamitani Jun ShimadaTeruhiko Ogata |
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Institution: | Department of Chemistry, Faculty of Science, Shizuoka University, Ohya, Shizuoka, 422-8529, Japan |
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Abstract: | The microwave spectrum of the 35Cl and 37Cl isotopic species of 1-chloro-1,1,2-trifluoroethane (HCFC-133b) has been investigated in the frequency region 10 to 50 GHz using a Stark modulation microwave spectrometer. A pulsed jet Fourier transform microwave spectrometer was also used for the measurement of hyperfine splittings. A least-squares analysis of the observed b-type Q- and R-branch transition frequencies gave rotational and centrifugal distortion constants and components of the chlorine nuclear quadrupole coupling constant tensors in the principal axes system as follows: A=4625.161 (3) MHz, B=2004.127 (2) MHz, C=1875.813 (2) MHz, ΔJ=0.144 (9) kHz, ΔJK=1.0748 (8) kHz, ΔK=1.57 (1) kHz, δJ=0.01376 (4) kHz, δK=−0.146 (4) kHz, χaa=−57.958 (10) MHz, χbb=21.231 (11) MHz, and χcc=36.727 (11) MHz for 35ClCF2CH2F species, and A=4607.684 (6) MHz, B=1960.565 (2) MHz, C=1834.823 (2) MHz, ΔJ=0.106 (7) kHz, ΔJK=1.022 (3) kHz, ΔK=1.48 (1) kHz, δJ=0.0142 (2) kHz, δK=−0.18 (2) kHz, χaa=−46.268 (11) MHz, χbb=17.319 (13) MHz, and χcc=28.950 (13) MHz for 37ClCF2CH2F species. The structural parameters are calculated from the observed six rotational constants by assuming the partial structure of ab initio calculation. The electronic properties of the C-Cl bond are evaluated from the observed nuclear quadrupole constants of chlorine. These molecular properties are compared with those of other related molecules. |
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Keywords: | microwave spectrum |
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