Table 8 Electronic absorption spectrum of the compound Temozolomide

S1

371.97

26,883.27

HOMO- > LUMO (97%)

0.0001

S2

321.37

31,116.06

H-3- > LUMO (98%)

0.0061

S3

310.10

32,246.85

H-2- > LUMO (64%), H-1- > LUMO (35%)

0.0036

S4

294.02

34,010.79

H-2- > LUMO (34%), H-1- > LUMO (57%)

0.258

S5

261.37

38,259.72

HOMO- > L + 1 (96%)

0.0001

S6

253.84

39,393.73

H-4- > LUMO (10%), H-1- > L + 1 (78%),

H-7- > LUMO (7%), H-1- > LUMO (4%)

0.0002

S7

246.12

40,630.18

H-5- > LUMO (11%), H-1- > L + 1 (78%)

0.0604

S8

241.66

41,380.27

H-6- > LUMO (78%), H-3- > L + 1 (10%), HOMO- > L + 2 (4%)

0.0003

S9

239.64

41,728.71

H-4- > LUMO (28%), H-2- > L + 1 (65%),H-7- > LUMO (2%), H-1- > L + 1 (2%)

0.017

S10

234.80

42,589.3

H-7- > LUMO (11%), H-4- > LUMO (49%), H-2- > L + 1 (33%), H-1- > L + 2 (3%)

0.0013

S11

230.18

43,442.63

H-3- > L + 1 (81%), H-6- > LUMO (9%), H-6- > L + 1 (2%), HOMO- > L + 2 (4%)

0.0003

S12

227.23

44,008.03

HOMO- > L + 2 (85%), H-6- > LUMO (8%)

0.031

S13

209.31

47,775.45

H-7- > LUMO (67%), H-4- > LUMO (9%), H-1- > L + 1 (9%), H-1- > L + 2 (8%)

0.0039

S14

206.02

48,536.83

H-6- > L + 1 (21%), H-5- > L + 1 (71%), H-3- > L + 1 (4%)

0.0829

S15

201.61

49,600.68

H-7- > LUMO (10%), H-1- > L + 2 (79%), H-2- > L + 2 (6%)

0.0007

S16

193.47

51,685.62

H-2- > L + 2 (31%), H-1- > L + 2 (55%)

0.1294

S17

187.31

53,385.84

H-2- > L + 2 (89%), H-1- > L + 2 (5%)

0.0024

S18

186.51

53,614.9

H-4- > L + 1 (90%), H-7- > L + 1 (2%)

0.0724

S19

183.62

54,460.17

H-8- > LUMO (11%), H-3- > L + 2 (86%)

0.0005

S20

180.76

55,321.57

H-8- > LUMO (83%), H-3- > L + 2 (11%)

0.0662