High Resolution Spectroscopy of Bicyclo[1.1.1]pentane Public Deposited

http://ir.library.oregonstate.edu/concern/undergraduate_thesis_or_projects/ks65hf50z

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  • The strained carbon ring, bicyclo[1.1.1]pentane, was synthesized by a reaction between 1-(phenylsulfanyl)bicyclo[1.1.1]pentane, prepared from propellane, and Raney nickel. Infrared spectra were recorded at a resolution of 0.0015 cm-1, a resolution significantly better than previous measurements, 0.06 cm-1. A single fundamental band was analyzed to determine the ground state and excited state vibrational constants. Over 2300 transitions of the A2″ band, ν18, were fit to a root mean squared deviation of 0.00016 cm-1, giving the ground state and excited state constants (cm-1): B0 = 0.2399418(3), D0 J = - 0.601(4) × 10-7, D0 JK = 0.13(1) × 10-7, ν18 = 832.92903(3), B18 = -2.08394(10) × 10-3, and C18 = -0.2514(1) × 10-3, where the numbers in parenthesis indicates twice the uncertainty. The rovibrational parameters were then compared to parameters for an analogous normal mode of [1.1.1]propellane, ν18. Parameters from both molecules were in good accord with values predicted by ab initio calculations.
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