. 2017 Oct 13;2(10):6708–6714. doi: 10.1021/acsomega.7b01004

Table 1. Electronic Energy Differences (eV) between the Saddled and Ruffled Optimized Geometries, M–N Distances (Å), Ruffling (Ψ) and Saddling (χ) Angles (deg), and α, β and meso Carbon Displacements (Å) above the Mean N₄ Plane.

		ruffled			saddled
complex	M	(M–N)_av	Ψ	z_meso	(M–N)_av	χ	z_α	z_β	E_sadd – E_ruff
TPP	Cu	2.008	1.1	0.019	2.012	15.7	0.075	0.244	–0.05
	Ni	1.933	31.3	0.514	1.945	14.7	0.239	0.573	–0.03
	Pd	2.025	1.0	0.017	2.027	13.6	0.083	0.248	–0.03
	Pt	2.024	0.7	0.013	2.026	11.3	0.070	0.208	–0.03
	Zn	2.043	0.3	0.005	2.048	16.3	0.033	0.163	–0.06
Me₈TPP	Ni	1.890	56.0	0.890	1.903	36.0	0.507	1.223	–0.32
	Cu	1.979	43.0	0.695	1.987	44.9	0.429	1.106	–0.40
	Zn	2.040	31.5	0.517	2.033	45.4	0.384	1.018	–0.38
	Pd	2.014	37.5	0.608	2.012	43.5	0.407	1.056	–0.38
	Pt	2.015	36.9	0.602	2.010	39.0	0.401	1.020	–0.36
Cl₈TPP	Ni	1.894	56.0	0.893	1.912	35.5	0.492	1.193	–0.42
	Cu	1.990	40.6	0.656	1.996	44.0	0.412	1.069	–0.47
	Zn	2.060	22.1	0.362	2.037	38.3	0.365	0.944	–0.37
	Pd	2.027	32.1	0.520	2.018	41.7	0.388	1.009	–0.43
	Pt	2.028	30.8	0.501	2.015	35.7	0.381	0.965	–0.39
Br₈TPP	Ni	1.888	59.1	0.932	1.906	38.2	0.521	1.261	–0.57
	Cu	1.979	46.2	0.740	1.992	48.4	0.446	1.154	–0.65
	Zn	2.045	33.4	0.541	2.034	44.2	0.407	1.055	–0.58
	Pd	2.019	39.2	0.629	2.016	46.5	0.424	1.102	–0.62
	Pt	2.020	38.2	0.614	2.011	40.6	0.420	1.065	–0.58
I₈TPP	Ni	1.873	64.7	1.010	1.897	44.3	0.557	1.357	–0.81
	Cu	1.955	55.3	0.874	1.987	56.8	0.490	1.274	–0.92
	Zn	2.017	46.3	0.740	2.028	54.2	0.457	1.196	–0.93
	Pd	1.999	49.4	0.785	2.011	54.7	0.470	1.225	–0.95
	Pt	2.002	48.3	0.770	2.005	48.5	0.468	1.193	–0.90
(CF₃)₈TPP	Ni	1.842	73.8	1.167	1.880	67.9	0.652	1.615	–0.56
	Cu	1.919	67.0	1.071	1.984	88.1	0.599	1.586	–0.88
	Zn	1.977	60.8	0.981	2.026	87.7	0.575	1.541	–1.00
	Pd	1.966	62.2	1.003	2.000	80.1	0.580	1.522	–0.91
	Pt	1.973	61.0	0.986	1.993	62.7	0.547	1.398	–0.85
DPP	Ni	1.860	64.9	1.048	1.933	25.9	0.423	1.011	0.15
	Cu	1.946	53.4	0.887	1.995	30.3	0.336	0.850	0.02
	Zn	2.013	41.2	0.710	2.048	22.9	0.240	0.615	0.01
	Pd	1.990	46.5	0.786	2.024	26.6	0.536	0.768	0.00
	Pt	1.994	45.3	0.770	2.023	22.0	0.283	0.700	0.05
Ph₄TBP	Ni	1.889	60.2	0.946	1.928	25.2	0.485	1.132	–0.15
	Cu	1.983	47.3	0.753	1.998	28.6	0.415	1.003	–0.25
	Zn	2.049	34.9	0.563	2.045	26.5	0.368	0.894	–0.26
	Pd	2.018	41.6	0.665	2.024	31.0	0.385	0.954	–0.24
	Pt	2.018	40.8	0.654	2.022	28.3	0.379	0.927	–0.24
A₄TBP	Ni	1.890	60.9	1.005	1.893	13.5	0.356	0.808	0.02
	Cu	1.987	46.9	0.805	1.987	20.0	0.417	0.960	–0.03
	Zn	2.059	31.5	0.576	2.039	21.0	0.412	0.949	–0.10
	Pd	2.021	40.8	0.716	2.020	24.3	0.399	0.944	–0.02
	Pt	2.021	40.4	0.711	2.019	22.6	0.391	0.918	–0.01
Me₈TAP	Ni	1.890	55.7	0.931	1.903	21.5	0.522	1.184	0.18
	Cu	1.981	41.8	0.731	1.982	26.1	0.442	1.038	0.05
	Zn	2.047	27.1	0.506	2.031	25.9	0.390	0.929	0.00
	Pd	2.016	35.6	0.636	2.014	28.7	0.404	0.974	0.07
	Pt	2.016	35.4	0.636	2.015	26.4	0.395	0.943	0.08
Br₈TAP	Ni	1.885	59.8	1.019	1.900	28.0	0.568	1.306	0.25
	Cu	1.975	47.4	0.845	1.979	29.3	0.431	1.036	0.03
	Zn	2.040	35.0	0.661	2.027	31.9	0.455	1.085	–0.01
	Pd	2.013	41.1	0.752	2.015	35.7	0.457	1.110	0.06
	Pt	2.013	40.5	0.745	2.013	31.5	0.448	1.073	0.10

Table 1. Electronic Energy Differences (eV) between the Saddled and Ruffled Optimized Geometries, M–N Distances (Å), Ruffling (Ψ) and Saddling (χ) Angles (deg), and α, β and meso Carbon Displacements (Å) above the Mean N4 Plane.

Table 1. Electronic Energy Differences (eV) between the Saddled and Ruffled Optimized Geometries, M–N Distances (Å), Ruffling (Ψ) and Saddling (χ) Angles (deg), and α, β and meso Carbon Displacements (Å) above the Mean N₄ Plane.