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

Table 3. NPA Partial Charges (q, e) and Nucleophilic Parr Function Values (Pk) Calculated at the M06-2X/aug-cc-pVTZ Level of Theory for the [ECX] Anions and MeC≡P.

  q
Pk
dienophile E C X E C X
[PCO] –0.45 0.14 –0.69 0.81 –0.04 0.23
[PCS] –0.01 –0.73 –0.26 0.69 –0.22 0.53
[PCSe] 0.08 –0.83 –0.25 0.54 –0.32 0.77
[AsCO] –0.49 0.17 –0.68 0.82 0.00 0.18
[AsCS] –0.04 –0.75 –0.21 0.73 –0.15 0.42
[AsCSe] 0.06 –0.87 –0.20 0.66 –0.32 0.65
P≡CMe 0.52 –0.53   0.69 0.20