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. 2022 May 9;61(20):7922–7934. doi: 10.1021/acs.inorgchem.2c00549

Table 2. HOMO Energies (εHOMO, eV) and Global Nucleophilicity Indices (N, eV) for the [ECX] Anions and MeC≡P, Calculated at the M06-2X/aug-cc-pVTZ Level of Theory.

dienophile εHOMO N
[PCO] –1.54 9.50
[PCS] –1.83 9.21
[PCSe] –1.90 9.14
[AsCO] –1.44 9.60
[AsCS] –1.76 9.28
[AsCSe] –1.87 9.17
P≡CMe –8.69 2.35