Density Functional Theory Studies of Ruthenium Dye …
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Fig. 2 Optimized geometry of the ruthenium (N3) complex ([cis-di (thiocyanate) bis (2,2bipyridine-4,4-dicarboxylate) ruthenium]) Ru(dcbpy)(NCS)2 and colours of atoms utilized in this
work (Olive green for ruthenium atoms, blue for nitrogen atoms, yellow for sulphur atoms, grey for
carbon atoms and red for oxygen atoms)
Table 1 Selected bond
lengths (Å) and bond angles
(degrees) of ruthenium (N3)
complex
Bond length (Å)
Bond angles (°)
Length
considered
Value of
length
Angles
considered
Value of
angles
Ru-N2
2.096
N2-Ru-N12
89.8
Ru-N12
2.109
N2-Ru-N12
89.8
Ru-N22
2.096
N32-Ru-N59 89.8
Ru-N32
2.109
N12-Ru-N59 89.2
Ru-N58
2.065
N32-Ru-N12 90.3
Ru-N59
2.065
N58-Ru-12
89.8
3.2.1 Light Harvesting Efficiency of Ruthenium (N3) Complex
The light harvesting efficiencies of the dye molecules were calculated theoretically
using Eq. 1.
The highest oscillator strength of the ruthenium (N3) complex is 0.15, yielding a
corresponding calculated light harvesting efficiency of 0.29 (Table 2). Considering