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. Author manuscript; available in PMC: 2017 Dec 19.
Published in final edited form as: Chemistry. 2016 Nov 25;22(51):18394–18403. doi: 10.1002/chem.201603591

Table 3.

Comparison between experimental and theoretical 0-0 energies for the treated dyes. Note that during the theoretical calculations the alkyl chains have been substituted by methyl groups. All values are in nm.

Compound Exp. Theory (CC2/TD-DFT) Theory (TD-DFT)
1 578 574 493
2 589 592 507
3 635 634 535
4 577 569 490
11[a] 731 738 634
12[a] 724 748 610
13 708 730 600
14 599 595 513
[a]

Experimental λmax and theoretical vertical absorption.