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J Mol Spectrosc. 1997 Sep;185(1):147-52.

Microwave Spectrum, Nuclear Quadrupole Coupling Constants, and Structure of Bromodifluoromethane

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  • 1Faculty of Science, Shizuoka University, Ohya, Shizuoka, 422, Japan

Abstract

The microwave spectrum of bromodifluoromethane, CHBrF2 (Halon 1201) has been studied for the first time from 7 to 40 GHz. A least-squares analysis of the observed c-type transition frequencies gave rotational and centrifugal distortion constants and components of the bromine nuclear quadrupole coupling constant tensor in the principal axes system as follows: A = 10199.7186(62) MHz, B = 2903.4150(26) MHz, C = 2360.1521(23) MHz, DeltaJ = 0.660(14) kHz, DeltaJK = 2.87(11) kHz, DeltaK = 8.95 kHz, deltaJ = 0.1344(24) kHz, deltaK = 3.22(15) kHz, chiaa = 521.281(92) MHz, chibb - chicc = -38.32(9) MHz, and |chiac| = 187.1(26) MHz for the 79Br species; A = 10199.5567(54) MHz, B = 2876.5588(20) MHz, C = 2342.3796(18) MHz, DeltaJ = 0.652(12) kHz, DeltaJK = 2.77(9) kHz, DeltaK = 8.21(61) kHz, deltaJ = 0.1300(19) kHz, deltaK = 2.97(13) kHz, chiaa = 435.61(10) MHz, chibb - chicc = -32.08(8) MHz, and |chiac| = 148.5(29) MHz for the 81Br species. The structural parameters are calculated from all these rotational constants and the electronic properties of the carbon-bromine bond in bromodifluoromethane are evaluated from the observed nuclear quadrupole coupling constants. These molecular properties are compared with those of other related molecules. Copyright 1997 Academic Press. Copyright 1997Academic Press

PMID:
9344805
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