Microwave Spectrum, Dipole Moment and Centrifugal Distortion Constants of 1,2,4-Trifluorobenzene

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概要

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• The microwave spectrum of 1,2,4-trifluorobenzene has been studied at dry icetemperature in the frequency region of 8 to 12.4 GHz. The molecule exhibits a verydense spectra of both a- and b-type. The analysis of 59 selected transitions froma large number of measured lines yields the following spectroscopic constants ofthe molecule for Watson's reduced Hamiltonian in the I' representation : A3084.02l5.j.0.0062 MH, #=l278.3595.i.0.0027 MHZ, C=903.6835l,0.0027MHz, A.= -0.0674f0.0054 kHz, ,1,.=0.728.i.0.052kHz, A.= -0.657.1-0.016kHz, J,=0.0528f0.0032 kHz and J.= -0.574=0.059 kFIz. The dipole momentof the molecule has been determined as l.39.[0.03 D. The INDO and CNDOmolecular orbital calculations give the value of the dipole moment as 1.77 D and1.63 D respectively. The benzene ring appears to have undergone a distortion, ifthe C(sp') -F bond length is assumed to be 135 pm.

• 一般社団法人日本物理学会の論文
• 1978-02-15

著者

• Sharma S.D.

  Tata Institute of Fundamental Research:Chemistry Department, Rice University

• Doraiswamy S.

  Tata Institute of Fundamental Research

• Doraiswamy S.

  Tata Institute of Fundamental Research:Department of Chemistry, The University of Texas at Austin

関連論文

• Microwave Spectrum, Dipole Moment and Centrifugal Distortion Constants of 1,2,4-Trifluorobenzene

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