R

H_f

DE

E_HOMO

E_LUMO

DE_H-L

[μ]_HOMO

[μ]_LUMO

P1^*1)

CH₃

−106.3468

3.675

−9.5355

−0.3970

9.1385

1.398

1.535

P2^*1)

CH₂CH₃

−112.1913

3.653

−9.5132

−0.3651

9.1481

2.804

2.484

P3

(CH₂)₂CH₃

−119.0761

3.655

−9.5151

−0.3681

9.1470

2.774

2.454

P4

(CH₂)₃CH₃

−125.2891

3.651

−9.5113

−0.3643

9.1470

1.174

1.304

P5^*2)

(CH₂)₄CH₃

−131.6912

3.653

−9.5133

−0.3660

9.1473

1.285

1.428

P6^*2)

(CH₂)₅CH₃

−138.0849

3.653

−9.5137

−0.3670

9.1467

3.017

2.705

PPh^*2)

CH₂Ph

−78.0743

3.659

−9.5191

−0.3797

9.1394

1.304

1.419