Table 9 Electronic absorption spectrum of the Temozolomide/HCM-Cellulose complex

S1

334.54

29,890.91

H-3- > LUMO (11%), H-1- > LUMO (73%), HOMO- > LUMO (12%), H-5- > LUMO (3%)

0.0011

S2

323.80

30,882.97

HOMO- > LUMO (86%), H-3- > LUMO (6%), H-1- > LUMO (7%)

0.0001

S3

318.90

31,357.22

H-3- > LUMO (75%), H-1- > LUMO (19%), H-5- > LUMO (4%)

0.0001

S4

313.43

31,904.87

H-21- > LUMO (11%), H-17- > LUMO (40%), H-4- > LUMO (34%), H-23- > LUMO (3%), H-18- > LUMO (5%)

0.0676

S5

311.18

32,134.74

H-2- > LUMO (99%)

0.0

S6

307.64

32,504.95

H-17- > LUMO (24%), H-4- > LUMO (53%), H-23- > LUMO (4%), H-21- > LUMO (7%), H-4- > L + 1 (2%)

0.1166

S7

304.78

32,809.83

H-7- > LUMO (15%), H-5- > LUMO (62%), H-11- > LUMO (6%), H-8- > LUMO (2%), H-4- > LUMO (5%), H-3- > LUMO (4%)

0.0009

S8

299.63

33,373.61

H-7- > LUMO (55%), H-5- > LUMO (23%), H-12- > LUMO (6%), H-11- > LUMO (2%), H-8- > LUMO (5%), H-3- > LUMO (3%)

0.0141

S9

293.66

34,051.92

H-17- > LUMO (11%), H-15- > LUMO (28%), H-11- > LUMO (10%), H-7- > LUMO (12%), H-23- > LUMO (7%), H-21- > LUMO (9%), H-18- > LUMO (2%), H-14- > LUMO (7%), H-10- > LUMO (2%), H-9- > LUMO (5%)

0.0058

S10

289.41

34,552.79

H-8- > LUMO (15%), H-6- > LUMO (80%), H-7- > LUMO (3%)

0.0

S11

287.05

34,836.70

H-8- > LUMO (66%), H-6- > LUMO (18%), H-7- > LUMO (7%)

0.0004

S12

285.71

35,000.43

H-23- > LUMO (20%), H-21- > LUMO (12%), H-17- > LUMO (10%), H-12- > LUMO (18%), H-11- > LUMO (13%), H-9- > LUMO (11%), H-10- > LUMO (6%), H-5- > LUMO (2%)

0.0046

S13

279.72

35,749.72

H-12- > LUMO (51%), H-11- > LUMO (20%), H-23- > LUMO (3%), H-21- > LUMO (2%), H-17- > LUMO (3%), H-15- > LUMO (3%), H-9- > LUMO (2%), H-8- > LUMO (8%), H-7- > LUMO (4%)

0.0037

S14

276.75

36,132.83

H-15- > LUMO (26%), H-14- > LUMO (17%), H-11- > LUMO (37%),H-23- > LUMO (4%), H-21- > LUMO (3%), H-17- > LUMO (2%), H-13- > LUMO (3%), H-12- > LUMO (4%)

0.0103

S15

275.14

36,344.15

H-12- > LUMO (11%), H-9- > LUMO (62%), H-15- > LUMO (8%), H-14- > LUMO (3%), H-13- > LUMO (4%), H-11- > LUMO (2%), H-10- > LUMO (5%)

0.001

S16

269.17

37,149.9

H-19- > LUMO (16%), H-18- > LUMO (68%), H-23- > LUMO (3%), H-17- > LUMO (5%), H-15- > LUMO (2%)

0.0025

S17

267.51

37,380.57

H-10- > LUMO (83%), H-9- > LUMO (13%), H-12- > LUMO (3%)

0.0

S18

264.04

37,871.76

H-15- > LUMO (14%), H-14- > LUMO (33%), H-13- > LUMO (44%), H-11- > LUMO (5%)

0.0

S19

263.38

37,966.94

H-15- > LUMO (12%), H-14- > LUMO (36%), H-13- > LUMO (48%)

0.0

S20

258.89

38,625.09

H-23- > LUMO (39%), H-21- > LUMO (49%), H-20- > LUMO (6%)

0.0227