Second Harmonic Generation, Electrooptical Pockels Effect, and Static First-Order Hyperpolarizabilities of 2,2′-Bithiophene Conformers: An HF, MP2, and DFT Theoretical Investigation

Table 1

Dipole moments (D), static electronic polarizabilities (a.u.), and first-order hyperpolarizabilities (a.u.) of thiophene^a.

	HF^b	MP2	BH and HLYP	PBE0	B3LYP	B97-1	𝜔B97X-D	MP4-SDTQ^c	Exp.
𝜇𝑧	0.69 (0.70)	0.42	0.53	0.49	0.46	0.48	0.52	0.70	0.55^d
𝛼𝑥𝑥	68.61 (68.69)	71.49	7019	71.04	72.18	71.86	70.63	68.32
𝛼𝑦𝑦	44.37 (44.51)	45.17	43.81	43.77	44.48	44.35	44.25	44.61
𝛼𝑧𝑧	75.81 (76.00)	76.84	76.43	76.95	78.02	77.68	76.79	75.50
⟨𝛼⟩	62.93 (63.07)	64.50	63.48	63.92	64.89	64.62	63.89	62.81	60.71^e; 64.90^f; 65.17^g; 66.12^h
Δ𝛼	28.52 (28.54)	29.36	29.99	30.66	31.03	30.83	29.94	27.99	23.25^e; 31.90^f; 21.56^g
𝛽𝑥𝑥𝑧	−5.2 (−1.7)	−1.7	−1.2	1.7	2.2	2.9	−0.8	−5.1
𝛽𝑦𝑦𝑧	6.2 (7.3)	9.4	9.9	12.8	12.6	12.3	9.7	10.9
𝛽𝑧𝑧𝑧	40.4 (40.5)	4.5	28.3	26.8	25.1	26.8	30.8	7.7
𝛽𝜇	41.3 (46.1)	12.2	37.0	41.3	39.9	42.0	39.7	13.5

aThe calculations were performed with the POL basis set on the MP2/6-311G∗∗ geometries.
bThe values in parentheses refer to the HF/aug-cc-pVTZ computations.
cValues taken from [23]. Basis set: 6-31G (3d) + pd.
dReference [55].
eReference [56].
fReference [57].
gReference [58].
hReference [59].