Synthesis and TDDFT Investigation of New Maleimide Derivatives Bearing Pyrrole and Indole Ring
Table 5
Calculated
(nm) dependence on XC functionals for (3a–3d) and (5a–5g).
B3PW91
B3LYP
O3LYP
BLYP
PBE0
VSXC
MPW1PW91
HCTH
Expl.
1Relative Err.(%)
2RMS(%)
3a
446
448
457
485
439
463
439
478
459
0.46
3.79
3b
444
447
456
487
436
462
436
481
456
0.03
4.26
3c
464
466
476
507
455
487
455
500
437
8.98
4.56
3d
467
470
484
525
456
503
456
517
435
11.4
6.25
5a
495
499
516
568
481
542
481
558
470
10.1
7.33
5b
515
519
540
598
499
571
499
588
497
8.88
7.99
5c
561
567
592
668
541
640
542
653
504
18.2
10.1
5d
491
495
518
578
475
548
475
567
444
16.8
9.27
5e
500
505
527
591
483
564
483
579
456
16.0
9.53
5f
520
524
546
605
503
577
504
594
485
12.7
8.33
5g
554
561
587
665
533
635
533
649
493
19.6
11.8
All calculated by PCM-TDDFT/6-31+G(d,p)//PCM-DFT(B3LYP)/6-311G(d,p).1Percentage of relative errors averaged among 8 XC functionals.2Relative standard deviation between computed
and experimental .
