Table 2. Summary of the structural details of the diarylphosphine-fused porphyrins obtained from DFT calculation at the B3LYP/6-31G*(C,H,N,O,P,S) + LANL2DZ(Ni,Pd) level. All meso-substituents were replaced with phenyl groups to simplify the calculation.

Compound	P–C1, P–C2, P–C3 (Å)	C2–C4, C3–C5 (Å)	C4–C6, C5–C7 (Å)	∑(∠CPC) (°)	Bottom depth (Å)	H1–H2 (Å)	H2–C8 (Å)
6	1.803, 1.835, 1.840	1.421, 1.422	1.461, 1.462	316.8	0.71	—	—
10Ni	1.813, 1.814, 1.814	1.387, 1.387	1.438, 1.438	315.6	0.72	—	—
10Pd	1.819, 1.811, 1.812	1.387, 1.387	1.438, 1.438	317.3	0.70	—	—
11	1.819, 1.818, 1.839	1.383, 1.385	1.436, 1.438	318.5	0.70	2.30	2.43
12	1.828, 1.805, 1.818	1.380, 1.381	1.426, 1.426	316.7	0.71	2.05	2.67
14	1.822, 1.818, 1.834	1.366, 1.368	1.424, 1.428	319.7	0.68	2.36	2.47
15	1.814, 1.808, 1.807	1.364, 1.364	1.425, 1.425	318.2	0.69	—	—
PPh3	1.854	—	—	307.8	0.81	—	—