The microwave spectrum of Ferrocenecarboxylic acid (cas 1271-42-7)

Add time:08/09/2019    Source:sciencedirect.com

The microwave spectrum was measured for ferrocenecarboxylic acid in the 4.8–9.8 GHz range using a pulsed-beam Fourier transform microwave spectrometer. 27 transitions were measured and assigned, which include a-, b-, and c-type rotational transitions. From the measured transitions, the rotational and centrifugal distortion constants were determined. The values determined are A = 1138.0162(13) MHz, B = 653.81796(54) MHz, C = 559.83162(47) MHz, DJ = 0.0675(52) kHz, DJK = −0.157(36) kHz, DK = 0.193(47) kHz, and dJ = 0.0194(22) kHz. MP2 and B3LYP gas phase structure optimizations were performed with the aug-cc-pVTZ basis and the B3LYP method yielded rotational constants that were in far better agreement with the experimentally determined values than the MP2 results.

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