Table 1 Calculated molecular parameters for low energy 1MLCT excitations of [Ru(bpy)3]2+

From: Solute-solvent electronic interaction is responsible for initial charge separation in ruthenium complexes [Ru(bpy)3]2+ and [Ru(phen)3]2+

Exc

eV

Transition dipole

Permanent dipole change

β

σ2PA (GM)

μ (D)

α

Δμ (D)

θ

Gas phase

 4.

2.745

1.802

90

2.1

180

0

1.3

 5.

2.745

1.802

2.1

90

0.4

Σ(4 + 5)

2.545

 

0.0

  

0.0

Aqueous continuum

 4.

2.703

2.306

90

2.2

180

0

1.8

 5.

2.704

2.381

1.3

90

0.2

Σ(4 + 5)

3.315

 

0.9

 

46

0.2

Water cluster-continuum (one explicit H2O molecule)

 4.

2.697

2.147

84

5.0

120

106

3.7

 5.

2.704

2.395

2.9

71

1.3

Σ(4 + 5)

3.381

 

4.4

 

116

3.4

  1. Vertical transition energies, transition dipole moments, changes in permanent dipole moment, the angle between transition and changes in permanent dipole moment, and two-level model estimates of 2PA cross sections are shown in different simulated environments
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