Table 5. Validation of DFT Calculations^a.

Pd-C2 complex			Pd-C3 complex
bond length (Å)	DFT calculations	XRD data	bond angle (Å)	DFT calculations	XRD data
C2–N1	1.352	1.330	C2–N1	1.347	1.350
C2–N3	1.351	1.330	C2–N3	1.358	1.351
C2–Pd4	1.976	1.960	C2–Pd4	1.981	1.969
Pd4–Br5	2.488	2.420	Pd4–Br5	2.492	2.434
Pd4–Br6	2.492	2.425	Pd4–Br6	2.493	2.440
Pd4–N7	2.149	2.090	Pd4–N7	2.157	2.109
N7–C8	1.340	1.370	N7–C8	1.340	1.334
N7–C9	1.340	1.350	N7–C9	1.340	1.331

^aComparison between bond lengths of Pd-C2 and Pd-C3 complexes from DFT calculations and XRD data.