β Scribed by Rinaldo Poli; Kevin M. Smith
No coin nor oath required. For personal study only.
The steric and electronic factors responsible for the reactivity for the corresponding chloride species. The difference between quadruplet [CpCr(CN) 2 (PH 3 )] and doublet differences between CN and Cl complexes of CpCr III were examined by DFT/B3LYP computational techniques. The [CpCr(CN) 2 (PH 3 ) 2 ] less free PH 3 , βE Cr-P , is also smaller than for the Cl system. The components of βE Cr-P for CN and Cl energy difference between quadruplet and doublet [CpCr(CN) 2 (PH 3 )], βE D-Q , was calculated to be 21.2 kcal mol -1 were analyzed by calculating energies at fixed geometries in both spin states, which indicated that the influence of the with the LanL2DZ basis set. Although the high-spin configuration is still the ground state for the cyanide cyanide group on the pairing energy was more important than changes in Cr-PH 3 bond strength or steric effects. complex, the energy gap is 8.7 kcal mol -1 less than that found been used to compare the relative energies of [a] Laboratoire de Synthe se et dΠElectrosynthe se Organome Β΄tallique, Faculte Β΄des Sciences "Gabriel", Universite Β΄de Bourgogne, ing halide or alkyl groups, [15] the quadruplet state is favored
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