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. Author manuscript; available in PMC: 2020 Nov 5.
Published in final edited form as: J Mol Struct. 2019 Jun 10;1195:620–631. doi: 10.1016/j.molstruc.2019.06.005

Table 5.

Computed absorption, excitation and electronic transitions for theoretical complexes using B3LYP/LANL2DZ.

complex λabs (nm) λexit. (nm) f major contribution % composition character
Rudamidebpy 428.1 420.8 0.09 H → L (95%) H: Ru 45%; (PPh3)2 49% Ru, (PPh3)2 → damidebpy
L: bpy 86%; (CONHCH3)2 9%
320.1 297.2 0.19 H-17 → L (31%) H-17:(PPh3)2 46%; bpy 42%; (CONHCH3)2 12% (PPh3)2,(CONHCH3)2 → bpy
324.3 0.13 H-1 → L+3 (17%) L+3: (PPh3)2 74%; Ru 21% Ru → (PPh3)2
H → L+3 (57%) H-1:Ru 52%; (PPh3)2 44% Ru → (PPh3)2
316.9 0.07 H-8→ L (27%) H-8: (PPh3)2 89% (PPh3)2 →damidebpy
H → L+2 (37%) L+2: damidebpy 96% Ru, (PPh3)2 → damidebpy
310.5 0.07 H-13 → L (19%) H-13: (CONHCH3)2 41%; (PPh3)2 55% (PPh3)2,(CONHCH3)2 → bpy
H-9 → L (25%) H-9: (PPh3)2 62%; bpy 19%; (CONHCH3)2 17% (PPh3)2,(CONHCH3)2 → bpy
326.8 0.06 H→ L+1 (76%) Ru, (PPh3)2 → damidebpy
Ru(2H)dcbpy 454.6 502.6 0.20 H-1 →L+1 (97%) H-1: (PPh3)225%, Ru 57%, bpy 17% Ru,(PPh3)2→ dcbpy
444.0 0.14 H-1 →L+2 (77%) L+1: bpy 82%, (COOH)2 16% Ru,(PPh3)2→ dcbpy
457.5 0.11 H-2 →L+1 (75%) L+2: bpy 93%, (COOH)2 4% Ru,(PPh3)2→ dcbpy
H-2: (PPh3)211%, Ru 83%
576.3 0.18 H-1 →L (67%) L+1: bpy 78%, (COOH)2 8% Ru,(PPh3)2→ dcbpy
357.1 360.8 0.23 H-1 →L+3 (83%) L+3: (PPh3)291%, Ru 8% Ru → (PPh3)2
355.2 0.12 H-1 →L+3 (83%)
Ru(2CO)dcbpy 436.0 428.5 0.34 H→ L (99%) H: Ru 10%, (PPh3)2 89% Ru,(PPh3)2→ dcbpy
L: bpy 87%, (COOH)2 7%
332.8 341.5 0.99 H→ L+2 (91%) L+2: Ru 36%, (PPh3)2 55% (PPh3)2→ (2CO), Ru
331.9 0.58 H→ L+2 (92%) (2CO) 5%