Abstract
The gas phase basicity of urea ( 1), GB( 1), [i.e. the standard Gibbs energy change for the reaction 1H +(g) ⇄ 1(g) + H +(g) ] has been determined experimentally for the first time. This was achieved by means of Fourier Transform Ion Cyclotron Resonance Spectroscopy (FT ICR). 1 and 1H + have been treated at the G2 level. This study suggests that 1(g) is very nearly a 1:1 mixture of two conformers of C 2 and C s symmetries. 1(g) is an oxygen base. The calculated and experimental values of GB( 1) are in excellent agreement. An equally excellent agreement also exists between the experimental and calculated standard enthalpies of formation of 1(g). The vibrational frequencies of the conformers of 1 and of 1H + have been calculated. This information, as well as the structures optimized at the MP2(FULL)/6-31G(d) level have been examined and compared to the available experimental data. The results thus obtained shed light on the mechanism of the stabilizing effect of 1H +(g) provided by the amino groups.
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