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We have used the often-practiced method of uniformly scaling down, by a factor of 0.97, the vibrational frequencies calculated at B3LYP/6-31G(d), as recommended by the majority of papers. These scaled vibrational frequencies are usually in excellent agreement with experimental data; a
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We have used the often-practiced method of uniformly scaling down, by a factor of 0.97, the vibrational frequencies calculated at B3LYP/6-31G(d), as recommended by the majority of papers. These scaled vibrational frequencies are usually in excellent agreement with experimental data; a) A. R Scott, L. Radom, J. Phys. Chem. 1996, 100, 16502;
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When the C2-C3 and C4-C5 bonds of a selenophene ring (Scheme 1) are shorter than the C3-C4 bond (thereby producing a A-shaped pattern in the sets of three linked data points shown in Figure 1 and other similar figures), the ring is considered aromatic. By contrast, when the C2-C3 and C4-C5 bonds of a selenophene ring are longer than the C3-C4 bond (thereby producing a Vshaped pattern in the sets of three linked data points shown in Figure 1 and other similar figures), the ring is considered quinoid (Scheme 1).
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When the C2-C3 and C4-C5 bonds of a selenophene ring (Scheme 1) are shorter than the C3-C4 bond (thereby producing a A-shaped pattern in the sets of three linked data points shown in Figure 1 and other similar figures), the ring is considered aromatic. By contrast, when the C2-C3 and C4-C5 bonds of a selenophene ring are longer than the C3-C4 bond (thereby producing a Vshaped pattern in the sets of three linked data points shown in Figure 1 and other similar figures), the ring is considered quinoid (Scheme 1).
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[16b] and, indeed, the average inter-ring C-C bonds in 4Se (1.424 Å) are significantly shorter than in 4T (1.450 Å). For 4T see
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[16b] and, indeed, the average inter-ring C-C bonds in 4Se (1.424 Å) are significantly shorter than in 4T (1.450 Å). For 4T see L. Antolini, G. Horowitz, F. Kouki, F. Gamier, Adv. Mater. 1998, 10, 382-385.
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We note that in ref. [32], the 6-31G basis set without a polarization function was used, whereas the 6-31 G(d) basis set was used in the current paper. For this reason, the results for oligothiophenes are somewhat different from those reported by ref. [32].
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We note that in ref. [32], the 6-31G basis set without a polarization function was used, whereas the 6-31 G(d) basis set was used in the current paper. For this reason, the results for oligothiophenes are somewhat different from those reported by ref. [32].
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We have obtained 6Se recently and the results will be reported in a separate publication (R Amala Dass, M. Bendikov, unpublished results). Its Raman study is in progress and will be reported separately (V. Hernández, M. Bendikov, unpublished results).
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We have obtained 6Se recently and the results will be reported in a separate publication (R Amala Dass, M. Bendikov, unpublished results). Its Raman study is in progress and will be reported separately (V. Hernández, M. Bendikov, unpublished results).
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