Singlet state philicity

A large spin-donicity number is expected when the energy difference is smaller between the triplet and singlet states. Thus, spin-philicity and spin-donicity are also a measure of the energy differences between singlet and triplet states, furthermore, it has been demonstrated the applicability of these reactivity indexes in the prediction of the spin transfer observed in the spin-catalysis phenomenon [21], Equivalent quantities at fixed Ns ([Pg.150]

A deeper understanding of carbenic philicity requires a more detailed representation of the addition reaction transition state than that afforded by structure 4. Early MO calculations furnished structure 6 as representative of the transition state for addition of a singlet carbene to an alkene (Fig. 7.6). " ... 

Table 3 Spin potentials of the singlet ground state ns (So), the triplet excited state pifTi), the spin hardnesses t/ss and the spin philicities ca of the singlet alkenes considered in this work. All values are in an. (Reproduced with permission from J. Phys. Chem. A, 2005, 109, 6335. Copyright 2005 American Chemical Society)... 

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