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

Table 4

Absorption energies (E, eV), wavelengths (λ, nm), and oscillator strengths () of L1 and the complexes, calculated at CAM-B3LYP/6-31++G(d,p)/(SDD for metal ions) level of theory in gas-phase and DMSO by the TD-DFT method.

Molecule	Gas-phase				DMSO
	State	E (eV)	(nm)		State	(eV)	(nm)
L1	S2	4.6892	264.40	0.4821	S2	4.7279	262.24	0.7898
	S3	5.0039	247.77	0.0203	S3	5.0309	246.44	0.0231
	S4	5.0404	245.98	0.0401	S4	5.2409	236.57	0.0406
	S6	5.3192	233.09	0.0435	S5	5.6131	220.88	0.0294
	S8	5.6300	220.22	0.0826	S6	5.6917	217.83	0.1009
	S10	5.7011	217.47	0.0717	S7	5.7689	214.92	0.0329
					S8	5.9143	209.63	0.2104
					S9	5.9352	208.90	0.0676
					S10	5.9525	208.29	0.0210
Ni(L1)Cl2	S7	3.8661	320.70	0.0336	S5	3.8202	324.55	0.0377
	S9	4.1644	297.73	0.0342	S6	4.0588	305.47	0.0206
					S7	4.4403	279.23	0.2780
					S8	4.5408	273.04	0.3197
					S9	4.6220	268.25	0.0666
Pd(L1)Cl2	S6	3.9119	316.94	0.0488	S5	3.8273	323.95	0.0376
	S8	4.1873	296.10	0.0557	S7	4.4265	280.10	0.3549
	S10	4.3174	287.17	0.0320	S8	4.5383	273.20	0.2687
					S9	4.7574	260.61	0.0802
					S10	4.7830	259.22	0.0345
Pt(L1)Cl2	S5	3.5049	353.75	0.0293	S5	4.1907	295.85	0.2784
	S6	3.8361	323.20	0.1224	S6	4.4592	278.04	0.3691
	S7	3.8860	319.05	0.0368	S7	4.5295	273.72	0.0466
	S8	3.9611	313.00	0.0243	S8	4.7188	262.75	0.0219
	S9	4.0806	303.84	0.0292
[Cu(L1)Cl2	S10	3.4788	356.40	0.0330	S5	2.5892	478.86	0.0268
					S8	3.2291	383.96	0.0267
					S10	3.4829	355.98	0.0305
Zn(L1)Cl2	S2	4.7424	261.44	0.5390	S1	4.5399	273.10	0.7015
	S4	5.1784	239.43	0.0285	S3	5.1949	238.67	0.0271
	S10	5.8132	213.28	0.0202	S5	5.7561	215.39	0.1552
					S6	5.8884	210.56	0.1346
					S7	5.9773	207.43	0.1919
					S10	6.2838	197.31	0.0746