. Author manuscript; available in PMC: 2016 Sep 20.

Published in final edited form as: Phys Chem Chem Phys. 2016 Jul 27;18(30):20189–20198. doi: 10.1039/c6cp01559j

Table 3.

Theoretical energies (in eV) and absorption wavelengths (in nm) of PC and the dimer and trimer systems calculated based on the ADC(2)/def2-TZVP method. k_r values are reported with a magnitude of 10⁻⁷ s⁻¹

	E	λ_a	f	k_r (%red)
PC	3.52	352	0.083	4.46
5′-PCG-3′	3.54	350	0.064	3.47 (−22)
5′-GPC-3′	3.47	357	0.066	3.44 (−23)
PCG-Hbonding	3.51	353	0.085	4.54 (1.8)
5′-GPCG-3′	3.48	356	0.050	2.64 (−41)