R

H_f

DE

E_HOMO

E_LUMO

DE_H-L

[μ]_HOMO

[μ]_LUMO

P1^*1)

CH₃

−102.8468

3.829

−9.6895

−0.3016

9.3879

4.399

5.126

P2^*1)

CH₂CH₃

−109.2918

3.640

−9.5007

−0.3157

9.1850

1.390

2.753

P3

(CH₂)₂CH₃

−113.5355

3.648

−9.5086

−0.3432

9.1654

1.555

2.910

P4

(CH₂)₃CH₃

−118.9505

3.650

−9.5101

−0.3223

9.1878

2.930

3.808