SPECTRA AND STRUCTURE OF ORGANOPHOSPHORUS COMPOUNDS .54. MICROWAVE SPECTRUM, AB INITIO CALCULATIONS AND STRUCTURE OF METHYLPHOSPHONOTHIOIC DIFLUORIDE

摘要

The microwave spectrum of CH3P(S-34)F-2 has been measured in the region 28.0 to 36.0 GHz and the rotational constants determined: A = 4366.0, B = 2522.8 and C = 2428.6 MHz. By utilizing six rotational constants, three of which were previously determined for CH3P(S-32)F-2, structural parameters have been obtained for methylphosphonothioic difluoride. These structural parameters are significantly different from those which were previously proposed. A comparison is given between the microwave-determined structural parameters and those obtained from ab initio calculations with the RHF/6-31G* basis set for molecules of the type (CH3)(n)P(S)F-3-n where n = 0, 1, 2 and 3. [References: 9]