Table 6 The donor–acceptor interactions and second-order perturbation energies (E(2), kcal/mol) related to charge transfer between Temozolomide and HCM-Cellulose

From HCM-Cellulose to Temozolomide

σ C5-H25

π* O42-C52

0.24

0.48

0.010

π C20-O41

π* N47-N48

0.15

0.32

0.007

σ O21-H40

σ* O43-C55

0.25

1.30

0.016

σ O21-H40

π* O43-C55

0.27

0.74

0.014

LP (1) O1

σ* C54-H58

0.14

0.98

0.011

LP (1) O9

π* N46-C53

0.11

0.58

0.008

LP (2) O9

π* N46-C53

0.20

0.28

0.007

From Temozolomide to HCM-Cellulose

π O42-C52

σ* C3-H23

0.80

0.88

0.024

π O42-C52

σ* C5-H25

0.10

0.86

0.008

σ O43-C55

σ* O21-H40

0.50

1.45

0.024

π O43-C55

σ* O21-H40

2.66

0.79

0.041

π N49-C55

σ* O21-H40

0.20

1.26

0.015

LP(1) O42

σ* C3-H23

0.72

1.18

0.026

LP(1) O43

σ* O21-H40

12.26

1.07

0.103

LP(2) O43

σ* O21-H40

14.80

0.70

0.092

LP(1) N47

σ* O21-H40

0.27

0.81

0.013