Concomitant Effects of Transition Metal Chelation and Solvent Polarity on the First Molecular Hyperpolarizability of 4-Methoxyacetophenone Thiosemicarbazone: A DFT Study

Table 9

Significant second-order interaction energies (, kcal/mol) between donor and acceptor NBOs of the Ni(II), Pd(II), and Pt(II) chloride complexes of L1.

Ni(L1)Cl2	(kcal/mol)		Pd(L1)Cl2	(kcal/mol)		Pt(L1)Cl2	(kcal/mol)
Donor(i) acceptor(j)	Gas-phase	DMSO	Donor(i) acceptor(j)	Gas-phase	DMSO	Donor(i) acceptor(j)	Gas-phase	DMSO
π(C6-(C7-C8)	—	16.93	π(C6-(C8-C9)	24.61	—	π(C6-(C8-C9)	24.64	—
π(C6-(C9-C10)	—	26.23	π(C6-(C10-C11)	16.14	—	π(C6-(C10-C11)	16.09	—
π(C7-(C6-C11)	—	23.15	π(C6-(C7-C8)	—	17.03	π(C7-(1)C6	—	58.75
π(C7-(C9-C10)	—	16.76	π(C6-(C9-C10)	—	26.13	π(C7-(C9-C10)	—	16.70
π(C7-()C6	57.55	—	π(C7-(C6-C11)	—	23.13	π(C8-(C6-C7)	15.86	—
π(C7-C8) LP()C9	42.41	—	π(C7-(C9-C10)	—	16.91	π(C8-(C10-C11)	21.01	—
π(C9-(C6-C11)	—	17.00	π(C8-(C6-C7)	15.92	—	π(C9-C10) LP(1)C11	—	42.48
π(C9-(C7-C8)	—	22.38	π(C8-(C10-C11)	21.05	—	π(C9-(C7-C8)	—	22.52
	—	10.57	π(C9-(C6-C11)	—	16.94		—	10.31
π(C10-()C6	51.66	—	π(C9-(C7-C8)	—	22.41	π(C10-(C6-C7)	21.19	—
π(C10-C11) LP()C9	42.27	—	π(C10-(C6-C7)	21.16	—	π(C10-(C8-C9)	17.03	—
σ(C16-()Ni29	11.55	2.80	π(C10-(C8-C9)	17.14	—	σ(C16-(5)Pt29	10.59	11.15
σ(C16-(7)Ni29	—	10.09		39.26	—		33.48	—
σ(S25-()C24	11.77	0.80		—	28.89		—	24.58
(S25-()Ni29	14.56	—	σ(S25-(C24-N26)	10.17	0.51	(S25-(5)Pt29	36.64	38.36
(S25-(6)Ni29	—	20.44	(S25-(5)Pd29	26.54	219.1	LP(2)(1)C6	—	59.60
LP()(C6-C11)	—	29.43	(S25-(6)Pd29	—	16.90	LP(2)(C6-C7)	32.30	—
LP()()C6	58.88	—	LP(2)(C6-C7)	32.32	—	(1)(C7-C8)	—	55.77
LP()(C7-C8)	75.01	—	LP(2)(C6-C11)	—	29.38	LP(1)(C9-C10)	—	88.87
LP()(C10-C11)	64.80	—	LP(1)(5)Pd29	57.82	69.97	LP(1)(5)Pt29	89.27	95.65
	21.78	—	LP(1)(7)Pd29	—	40.41	LP(1)(5)Pt29	6.41	14.74
LP()(5)Ni29	89.26	56.13	LP(1)(20)Pd29	1.66	10.41	LP(1)(6)Pt29	14.99	12.30
LP(1)(7)Ni29	—	62.68	LP(1)(C16-N21)	16.99	16.18	LP(1)(9)Pt29	12.77	8.23
LP(1)(1)C24	96.07	111.03	LP(1)(1)C24	—	119.38	LP(1)(10)Pt29	18.13	17.98
LP(1)(C16-N21)	16.50	15.82	LP(1)(C24-S25)	26.13	—	LP(1)(12)Pt29	14.82	16.96
LP(2)(1)C24	125.33	148.36	LP(1)(5)Pd29	—	13.31	LP(1)(13)Pt29	18.11	18.46
LP()()Ni29	3.27	12.32	LP(1)(6)Pd29	—	18.47	LP(1)(14)Pt29	12.53	17.21
LP(2)(S25-Ni29)	19.63	—	LP(2)(1)C24	—	139.93	LP(1)(16)Pt29	16.89	25.50
LP(1)(1)C24	105.34	168.89	LP(1)(1)C24	—	169.32	LP(1)(17)Pt29	2.90	21.51
(1)(C7-C8)	58.81	—	LP(1)(C24-S25)	34.62	—	LP(1)(18)Pt29	21.06	24.04
(1)(C10-C11)	55.05	—	LP(1)(1)N21	12.36	—	LP(1)(19)Pt29	23.29	1.35
(5)(1)N21	8.62	10.06	LP(2)(1)N21	1.70	12.99	LP(1)(20)Pt29	13.73	10.84
(5)(4)N21	8.91	11.29	LP(2)(18)N21	—	10.73	LP(1)(C16-N21)	16.01	15.64
(5)(6)N21	3.76	11.94	LP(2)(20)N21	—	10.82	LP(1)(1)C24	—	115.02
(5)(7)N21	1.84	11.76	(5)(1)N21	7.07	35.81	LP(2)(1)C24	—	138.8
			(5)(2)N21	5.82	28.21	LP(1)(C24-S25)	43.67	—
			(5)(3)N21	4.03	23.20	LP(1)(1)C24	—	168.64
			(5)(5)N21	5.12	20.25	LP(1)(C24-S25)	52.15	—
			(5)(6)N21	2.98	38.34	LP(1)(1)N21	43.11	42.56
			(5)(7)N21	0.86	12.60	LP(1)(2)N21	24.12	26.52
			(5)(9)N21	0.98	12.50	LP(1)(5)N21	31.50	26.69
						LP(1)(6)N21	22.21	27.81
						LP(1)(1)N21	43.11	27.98
						LP(1)(2)N21	24.12	23.92
						LP(1)(5)N21	31.50	17.58
						LP(1)(6)N21	22.21	18.69
						LP(5)(1)N21	23.70	27.98

Refer to Figure 2 for atomic numbering.