Table 2 Calculated vs experimental λ _MAX (nm) for the 35 anthraquinones obtained at the PBE0/6-311 + G(d,p)//PBE0/6-311 + G(d,p) level

(1)

419

2.96

0.11

H→L (70%)

425

2.92

0.16

H→L (70%)

433

(2)

400

3.10

0.11

H→L (68%)

406

3.05

0.13

H→L (69%)

414

(3)

453

2.74

0.19

H→L (70%)

458

2.71

0.24

H→L (70%)

481

(4)

427

2.91

0.13

H→L (69%)

413

3.00

0.19

H→L (69%)

423

(5)

402

3.08

0.11

H→L (68%)

411

3.02

0.13

H→L (69%)

407

(6)

442

2.81

0.18

H→L (70%)

454

2.84

0.23

H→L (70%)

458

(7)

401

3.10

0.15

H→L (70%)

408

3.04

0.21

H→L (70%)

410

(8)

396

3.13

0.14

H→L (70%)

402

3.09

0.18

H→L (70%)

403

(9)

406

3.06

0.16

H→L (70%)

411

3.02

0.21

H→L (70%)

409

(10)

397

3.13

0.16

H→L (70%)

408

3.04

0.04

H→L (46%)

402

(11)

422

2.94

0.00

H-1→L (61%)

404

3.07

0.02

H-2→L (48%)

402

(12)

428

2.90

0.01

H-1→L (50%)

425

2.92

0.00

H-1→L (50%)

427

(13)

406

3.05

0.00

H-1→L (65%)

403

3.08

0.02

H-2→L (44%)

402

(14)

424

2.93

0.00

H→L (50%)

402

3.08

0.01

H-2→L (54%)

402

(15)

425

2.92

0.00

H-1→L (60%)

409

3.03

0.02

H-1→L (58%)

402

(16)

400

3.10

0.11

H→L (68%)

408

3.04

0.14

H→L (68%)

412

(17)

362

3.43

0.02

H→L (68%)

381

3.26

0.03

H→L (69%)

374

(18)

387

3.20

0.05

H→L (58%)

385

3.22

0.05

H→L (63%)

381

(19)

372

3.34

0.03

H→L (69%)

381

3.25

0.04

H→L (69%)

380

(20)

372

3.33

0.02

H→L (68%)

393

3.15

0.03

H→L (69%)

379

(21)

414

2.99

0.11

H→L (70%)

419

2.96

0.16

H→L (70%)

431

(22)

395

3.14

0.09

H→L (68%)

409

3.03

0.15

H→L (69%)

415

(23)

450

2.76

0.20

H→L (70%)

469

2.64

0.25

H→L (70%)

480

(24)

371

3.34

0.16

H→L (70%)

411

3.02

0.21

H→L (69%)

421

(25)

403

3.07

0.11

H→L (68%)

414

2.99

0.13

H→L (68%)

408

(26)

432

2.87

0.16

H→L (69%)

436

2.84

0.21

H→L (70%)

458

(27)

398

3.12

0.17

H→L (70%)

405

3.06

0.23

H→L (70%)

409

(28)

395

3.14

0.15

H→L (69%)

402

3.09

0.20

H→L (69%)

402

(29)

404

3.07

0.17

H→L (70%)

409

3.03

0.23

H→L (70%)

410

(30)

422

2.94

0.00

H-1→L (60%)

404

3.07

0.02

H-3→L (47%)

402

(31)

-

-

-

H→L (56%)

-

-

-

H-1→L (53%)

424

(32)

407

3.05

0.00

H-3→L (61%)

403

3.08

0.02

H-2→L (51%)

402

(33)

407

3.05

0.00

H-2→L (53%)

402

3.08

0.01

H-2→L (46%)

402

(34)

374

3.32

0.02

H→L (58%)

395

3.14

0.00

H-2→L (67%)

402

(35)

382

3.2463

0.03

H→L (69%)

405

3.06

0.04

H→L (69%)

402