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. 2023 Feb 2;3(3):151–157. doi: 10.1021/acsorginorgau.2c00055

Table 2. Computational Results for the Regioselective Phosphonationa.

graphic file with name gg2c00055_0009.jpg

R TSC2 5 TSC4 4 TSC6 6
H (1b) +59 –4 +54 –31    
3-F (1e) +46 –20 +50 –43 +42 –6
3-Ph (1g) +45 –18 +40 –36 +49 –15
3-COPh (1qc) +28 –55 +37 –83 +23 –59
a

DLPNO-CCSD(T)/def2-TZVPPD/SMD(THF)//ωB97X-D/6-311+G(d,p), kJ mol–1.