Table 1. X-Ray and Optimized DFT (B3LYP-D3BJ/Def2SVP Level of Theory) Bond Lengths (in Å), and Bond Orders for the Phenyl Ring of PDA-N in Compounds 3 and 4.

	Compound 3			Compound 4
	Bond length			Bond length
Bond	X-ray	DFT	Bond order	X-ray	DFT	Bond order
Cα–Na	1.404(7)	1.397	1.05	1.406(1)	1.398	1.08
Cα–Cα′	1.425(2)	1.432	1.13	1.427(5)	1.432	1.14
Cα–Cβa	1.399(1)	1.407	1.25	1.403(1)	1.406	1.26
Cβ–Cγa	1.380(2)	1.392	1.40	1.373(1)	1.392	1.40
Cγ–Cγ′	1.384(3)	1.404	1.34	1.388(6)	1.404	1.35

^aBond distance average.