Design, Synthesis, and Pharmacological Screening of Novel Porphyrin Derivatives

Table 1

Photophysical properties of dyes 2a–f.

Dye	𝜆max (nm)					Optimized geometry calculated 𝜽𝟏 – 𝜽𝟒
	Calculated				Expt.	DFT/B3LYP	AM1	PM3	PM5
	AM1	PM3	PM5	TD-DFT
2a	383	373	375	421	424	69.02–69.21	61.45–64.27	83.37–88.24	52.56–70.13
2b	374	370	367	414	422	89.95-89.95	89.97–90.86	89.65–90.72	88.61–91.79
2c	382	373	374	427	430	68.28–69.21	62.10–64.64	81.85–88.59	63.18–68.53
2d	395	427	383	426	424	69.10–70.01	10.66–75.38	19.01–86.23	53.44–60.68
2e	373	372	367	413	420	88.51–88.57	89.25–90.06	89.46–89.57	87.52–88.70
2f	382	373	374	434	424	69.71–71.46	62.47–64.94	82.04–90.32	63.67–69.29