High resolution infrared spectroscopy of [1.1.1]propellane: The region of the ν9 band

High-resolution infrared studies of the ν10, ν11, ν14, and ν18 levels of [1.1.1]propellane

“…However with the explicit inclusion of the w 5,À1 parameter, the much larger full set of data for m 11 and m 14 samples a broader K-range and fitting of the small but measurable shifts is possible. There results a nearly identical value of C 0 = 0.1936515(4) and a value of D K = 0.4199 (13) cm À1 , both in excellent agreement (within 1%) with values from the theoretical calculations. Attempts were made to fit also the ground state H K parameter but the uncertainty was large, hence this parameter was fixed at the Gaussian value in obtaining the above results.…”

“…[12,13], the signs we assign to q v according to our convention and to the observed intensities are (in parentheses) q 9 (+), q 10 (À), q 11 (+), q 12 (À) and q 18 (À). The magnitudes of values (Tables 4 and 5 and Refs.…”

“…The magnitudes of values (Tables 4 and 5 and Refs. [12,13]) fall in the range 10 À4 to 10 À3 cm À1 . The values we deduce from the Gaussian results using the method described in Ref.…”

“…While they observed some J structure in several bands, they were unable to identify any K structure due to the relatively low instrumental resolution available at that time. The high symmetry and small size of this molecule have led us to use improved high-resolution spectroscopic and ab initio theoretical methods to reexamine in detail the spectral and structural properties of this intriguing molecule [1,[12][13][14]. Such spectroscopic studies can provide accurate values of rovibronic parameters that can serve as a direct test of quantum calculations, which are often affected by the choice of basis set and computational model.…”

High-resolution infrared studies of perdeutero-spiropentane, C5D8

“…In recent papers we have reported the results of high-resolution infrared studies of several interesting carbon ring compounds of high symmetry, including spiropentane [1,2], propellane [3][4][5], and bicyclopentane [6,7]. In each case, the molecules are of considerable interest to structural chemists because of their high ring strain and, in the case of propellane, because of the very unusual axial bond.…”