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Table 1 Calculated λ MAX (nm), E MAX (eV), f and ET contributions obtained with different methods (a) and basis sets (b) for prototypes (1) and (21)

From: UV/Visible spectra of a series of natural and synthesised anthraquinones: experimental and quantum chemical approaches

(a)

AQs

Methods

Gas phase

PCM-Model

λexp (Ee)

  

λMAX

Ee

f

ET

λMAX

Ee

f

ET

 

(1)

TD-DFT

        

433/2.87

BLYP

471

2.63

0.09

H-1→L (69%)

503

2.47

0.12

H→L (66%)

B3LYP

438

2.83

0.10

H→L (69%)

411

3.02

0.16

H→L (70%)

B1LYP

370

3.35

0.13

H→L (69%)

394

3.15

0.17

H→L (70%)

BH and HLYP

311

3.99

0.18

H→L (69%)

328

3.78

0.22

H→L (69%)

BP86

469

2.64

0.09

H→L (69%)

501

2.48

0.12

H→L (66%)

B3P86

384

3.23

0.12

H→L (70%)

409

3.03

0.16

H→L (70%)

BH and HP86

380

3.26

0.15

H→L (68%)

404

3.07

0.21

H→L (69%)

MPWK

473

2.62

0.09

H-1→L (68%)

505

2.45

0.12

H→L (69%)

MPWB1K

455

2.72

0.08

H→L (69%)

344

3.60

0.21

H→L (69%)

PBE

469

2.64

0.09

H-1→L (69%)

501

2.48

0.12

H→L (69%)

PBE0

370

3.35

0.13

H→L (70%)

425

2.92

0.16

H→L (70%)

Long-Range

        

CAM-BLYP

286

4.33

0.21

H→L (64%)

298

4.16

0.27

H→L (65%)

CAM-B3LYP

326

3.81

0.17

H→L (68%)

344

3.61

0.22

H→L (69%)

CAM-wPBE

296

4.19

0.20

H→L (69%)

308

4.02

0.27

H→L (69%)

W97X

305

4.07

0.20

H→L (64%)

320

0.26

0.26

H→L (67%)

W97XD

325

3.82

0.18

H→L (67%)

342

3.62

0.23

H→L (70%)

HF

257

4.83

0.21

H→L (67%)

266

4.65

0.25

H→L (62%)

CIS

-

-

-

H→L (64%)

-

-

-

H→L (64%)

ZINDO

        

Opt (AM1)

346

3.58

0.25

H→L (64%)

-

-

-

H→L (65%)

Opt (PM3)

339

3.65

0.23

H→L (63%)

-

-

-

H→L (65%)

Opt (B3P86)

342

3.63

0.24

H→L (63%)

-

-

-

H→L+1 (49%)

(21)

TD-DFT

        

431/2.88

BLYP

465

2.66

0.09

H-1→L (69%)

495

2.50

0.12

H→L (69%)

B3LYP

432

2.87

0.10

H→L (69%)

406

3.05

0.16

H→L (70%)

B1LYP

367

3.38

0.14

H→L (69%)

390

3.18

0.17

H→L (70%)

BH and HLYP

309

4.01

0.18

H→L (68%)

326

3.80

0.22

H→L (69%)

BP86

463

2.68

0.09

H-1→L (69%)

493

2.51

0.12

H→L (69%)

B3P86

380

3.26

0.13

H→L (70%)

405

3.06

0.17

H→L (70%)

BH and HP86

378

3.28

0.16

H→L (68%)

401

3.09

0.21

H→L (69%)

MPWK

467

2.65

0.09

H-1→L (58%)

340

3.65

0.21

H→L (69%)

MPWB1K

398

3.11

0.14

H→L (68%)

341

3.63

0.21

H→L (69%)

PBE

463

2.68

0.09

H-1→L (69%)

493

2.51

0.13

H→L (69%)

PBE0

366

3.39

0.14

H→L (69%)

419

2.96

0.16

H→L (70%)

Long-Range

        

CAM-BLYP

285

4.35

0.22

H→L (64%)

297

4.18

0.28

H→L (65%)

CAM-B3LYP

324

3.83

0.18

H→L (68%)

341

3.63

0.23

H→L (69%)

CAM-wPBE

294

4.21

0.21

H→L (64%)

307

4.04

0.28

H→L (66%)

W97X

304

4.08

0.21

H→L (65%)

318

3.90

0.27

H→L (67%)

W97XD

323

3.84

0.19

H→L (69%)

340

3.65

0.24

H→L (68%)

HF

256

4.84

0.18

H→L (61%)

266

4.66

0.20

H→L (61%)

CIS

-

-

-

H→L+1 (65%)

-

-

-

H→L (65%)

ZINDO

        

Opt (AM1)

345

3.60

0.26

H→L (63%)

-

-

-

H→L (66%)

Opt (PM3)

322

3.85

0.15

H→L (55%)

-

-

-

H→L (66%)

 

Opt (B3P86)

341

3.64

0.25

H→L (67%)

-

-

-

H→L (66%)

 

(b)

(1)

6-31G

385

3.22

0.13

H→L (69%)

408

3.04

0.17

H→L (70%)

433/2.87

6-31G(d)

380

3.26

0.12

H→L (69%)

403

3.08

0.16

H→L (70%)

6-31G(d, p)

380

3.26

0.12

H→L (69%)

403

3.08

0.16

H→L (70%)

6-31 + G(d, p)

384

3.23

0.12

H→L (69%)

409

3.03

0.16

H→L (69%)

6-31++G(d, p)

384

3.23

0.12

H→L (69%)

409

3.03

0.16

H→L (66%)

6-311G(d, p)

379

3.27

0.12

H→L (69%)

403

3.08

0.16

H→L (70%)

6-311G(2d, 2p)

379

3.27

0.11

H→L (68%)

402

3.08

0.15

H→L (70%)

6-311 + G(d, p)

382

3.25

0.12

H→L (69%)

406

3.05

0.16

H→L (70%)

6-311++G(d, p)

382

3.25

0.12

H→L (69%)

406

3.05

0.16

H→L (70%)

6-311+G(2d, 3pd)

382

3.25

0.11

H→L (69%)

406

3.05

0.15

H→L (70%)

cc-pVTZ

379

3.27

0.11

H→L (69%)

403

3.08

0.15

H→L (70%)

aug-cc-pVTZ

-

-

-

H→L (68%)

-

-

-

H→L (68%)

DGDZPV

382

3.24

0.12

H→L (69%)

407

3.05

0.16

H→L (70%)

DGDZPV2

383

3.24

0.12

H→L (69%)

408

3.04

0.16

H→L (70%)

DGTZVP

382

3.24

0.12

H→L (69%)

407

3.05

0.16

H→L (70%)

(21)

6-31G

381

3.25

0.14

H→L (69%)

403

3.07

0.18

H→L (70%)

431/2.88

6-31G(d)

376

3.29

0.13

H→L (69%)

398

3.11

0.17

H→L (70%)

6-31G(d, p)

376

3.29

0.13

H→L (69%)

399

3.11

0.17

H→L (70%)

6-31+ G(d, p)

380

3.26

0.13

H→L (69%)

405

3.06

0.17

H→L (70%)

6-31++G(d, p)

380

3.26

0.13

H→L (69%)

405

3.06

0.17

H→L (70%)

6-311G(d, p)

375

3.30

0.12

H→L (69%)

398

3.11

0.16

H→L (70%)

6-311G(2d, 2p)

375

3.30

0.12

H→L (68%)

397

3.12

0.15

H→L (70%)

6-311+G(d, p)

378

3.28

0.13

H→L (69%)

402

3.09

0.16

H→L (70%)

6-311++G(d, p)

378

3.28

0.13

H→L (69%)

402

3.09

0.16

H→L (70%)

6-311+G(2d, 3pd)

378

3.28

0.12

H→L (69%)

-

-

-

H→L (69%)

cc-pVTZ

376

3.30

0.12

H→L (69%)

-

-

-

H→L (70%)

aug-cc-pVTZ

-

-

-

H→L (69%)

-

-

-

H→L (65%)

DGDZPV

378

3.28

0.13

H→L (69%)

402

3.09

0.16

H→L (70%)

DGDZPV2

379

3.27

0.13

H→L (69%)

403

3.08

0.16

H→L (70%)

 

DGTZVP

382

3.25

0.13

H→L (69%)

402

3.08

0.16

H→L (70%)

 
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