| Abstract
| - Both experimental and theoretical infrared investigations of cyclopentadienylphosphine (CpP) are reported.The infrared spectra (3500−500 cm-1) in the gas phase have been recorded at 0.5 cm-1 resolution. Infraredabsorptions bands of the two lowest stable conformers were observed and assigned. Average integratedintensities of isolated and overlapping vibrational bands were also determined experimentally. The vibrationalfrequencies of the CpP system and its P-dideuterated isotopologue have been calculated by means of densityfunctional theory. The Becke exchange functional and Lee−Yang−Parr correlation functional method witha combination of the two basis sets, namely 6-31+G(d,p) and the correlation-consistent triple-ζ cc-pVTZ setof Dunning, were used. Hybrid B3LYP/B3LYP//cc-pVTZ/6-31+G(d,p) anharmonic frequencies of thefundamental, overtone, and combination transitions were calculated in the 3500−200 cm-1 area with the useof a variational approach, implemented in the P_Anhar_v1.1 code, to assign the experimental data for eachconformer.
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