Table 2 The TDDFT calculated maximum absorption wavelength (λmax), maximum extinction coefficient (ε), light harvesting efficiency (LHE), first excited state lifetime (τ) and corresponding electronic transition components in the solvation of CH2Cl2.

From: A comprehensive DFT/TDDFT investigation into the influence of electron acceptors on the photophysical properties of ullazine-based D-π-A-π-A photosensitizers

Molecule

λmax (nm)

ε (104 M−1·cm − 1)

LHE

τ (ns)

Orbital contribution (%)a

YZ7b

535

7.339

0.985

1.54

H→L(69.7); H−1→L(13.3); H→L + 1(11.2)

HJ2b

552

11.076

0.998

2.67

H→L(38.8); H−1→L(34.1); H→L + 1(16.2)

HJ14

592

8.280

0.990

2.61

H→L(63.3); H−1→L(18.5); H→L + 1(6.7)

HJ15

579

8.392

0.990

2.50

H→L(65.6); H−1→L(17.7); H→L + 1(7.4)

HJ16

828

4.784

0.933

8.75

H→L(87.8); H−1→L(6.2)

HJ17

814

5.184

0.947

7.79

H→L(87.7); H−1→L(6.1)

HJ18

1031

5.194

0.948

12.42

H→L(94.2)

HJ8b

604

12.204

0.999

2.82

H→L(34.4); H−1→L(43.6); H→L + 1(10.1)

HJ19

632

10.354

0.997

2.37

H→L(54.6); H−1→L(27.2); H→L + 1(10.4)

HJ20

614

10.418

0.997

2.24

H→L(52.3); H−1→L(28.1); H→L + 1(11.4)

HJ21

867

6.276

0.970

7.40

H→L(85.7); H−1→L(5.9)

HJ22

856

6.787

0.978

6.64

H→L(85.5); H−1→L(5.8)

HJ23

1076

6.507

0.975

10.81

H→L(94.0)

  1. aContributions less than 5% are not listed in the table. H represents the HOMO. H−1 represents the HOMO−1. L represents the LUMO. L + 1 represents the LUMO + 1.
  2. bRef17.
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