. 2023 Mar 14;8(12):11596–11606. doi: 10.1021/acsomega.3c00791

Table 3. Electronic Absorption Spectra of cis and trans-Isomers for AbS and AbS^–-LDH at the M06-2X/6-31G(d,p) Level.

	S₁ ← S₀(n → π*)		S₂ ← S₀(π → π*)
	E_ex/eV	λ/nm	E_ex/eV	λ/nm	energy difference/eV (E_ex (S₂ ← S₀) – E_ex (S₁ ← S₀))
p-CAbS^–-LDH1	2.44	508	3.77	329	1.33
p-TAbS^–-LDH1	2.40	517	3.94	315	1.54
p-CAbS^–-LDH2	2.35	528	2.80	443	0.45
p-TAbS^–-LDH2	2.28	545	2.68	462	0.40
p-CAbS	2.34	529	4.66	266	2.32
p-TAbS	2.46	504	4.21	295	1.75
m-CAbS^–-LDH1	2.45	506	3.72	333	1.27
m-TAbS^–-LDH1	2.49	498	3.95	314	1.46
m-CAbS^–-LDH2	2.35	528	2.72	455	0.37
m-TAbS^–-LDH2	2.46	505	2.79	445	0.39
m-CAbS	2.44	508	4.69	264	2.25
m-TAbS	2.44	508	4.15	299	1.71

Table 3. Electronic Absorption Spectra of cis and trans-Isomers for AbS and AbS–-LDH at the M06-2X/6-31G(d,p) Level.