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There is still debate over whether DFT is an ab initio method considering the parameters used in the development of functionals. However, DFT uses far fewer parameters than other semiempirical methods, and therefore, we classify it as an ab initio technique.
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There is still debate over whether DFT is an ab initio method considering the parameters used in the development of functionals. However, DFT uses far fewer parameters than other semiempirical methods, and therefore, we classify it as an ab initio technique.
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36448979229
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HF, Hartree-Fock; RCIS, restricted configuration interaction singles; DFT, density functional theory; TD-DFT, time-dependent density functional theory
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HF, Hartree-Fock; RCIS, restricted configuration interaction singles; DFT, density functional theory; TD-DFT, time-dependent density functional theory.
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36448947233
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AM1, Austin model 1; AM1-CI, AM1 model coupled with full configuration interaction scheme; PM3, parametrized method 3; PM3-CI, PM3 model coupled with full configuration interaction scheme; ZINDO, Zerner's intermediate neglect of differential overlap.
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AM1, Austin model 1; AM1-CI, AM1 model coupled with full configuration interaction scheme; PM3, parametrized method 3; PM3-CI, PM3 model coupled with full configuration interaction scheme; ZINDO, Zerner's intermediate neglect of differential overlap.
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36448987940
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Yet, such scaling of vibrational frequencies for semiempirical techniques may not be valid for all vibrational modes
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Yet, such scaling of vibrational frequencies for semiempirical techniques may not be valid for all vibrational modes.
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36448981013
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3G1-1S is amorphous when deposited, but over time it forms highly ordered domains that are visible to the eye and confirmed by the XRD patterns
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3G1-1S is amorphous when deposited, but over time it forms highly ordered domains that are visible to the eye and confirmed by the XRD patterns.
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36448955391
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In preparation
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36448943612
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The average inter-ring C-C single bond distance between α-linked thiophene units is 1.386 Å, whereas the same distance is 1.440 Å for the outer two identical arms.
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The average inter-ring C-C single bond distance between α-linked thiophene units is 1.386 Å, whereas the same distance is 1.440 Å for the outer two identical arms.
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36448992314
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This is probably an artifact of simulations that employ optimized ground-state structures with frozen dihedral angles taken from excited-state structures. Nevertheless, such an approximation does give a very good result for the emission spectrum using the HF[RCIS] method
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This is probably an artifact of simulations that employ optimized ground-state structures with frozen dihedral angles taken from excited-state structures. Nevertheless, such an approximation does give a very good result for the emission spectrum using the HF[RCIS] method.
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36448985287
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The HF[RCIS] method was not carried out in this case due to limitations in our computational resources. Yet, AM1[AM1-CI] and PM3[PM3-CI] methods can be readily applied for 4G1-1S and even much larger structures.
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The HF[RCIS] method was not carried out in this case due to limitations in our computational resources. Yet, AM1[AM1-CI] and PM3[PM3-CI] methods can be readily applied for 4G1-1S and even much larger structures.
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We measured the absorption spectra of 3G1-2S-CN in THF and DCM (slightly more polar than THF) to test this theoretical finding. Absorption maximum of 3G1-2S-CN in DCM is red-shifted by ∼0.05 eV compared to the one collected in THF. The same experiments for 3G1-2S dendrimer resulted in no shift in the absorption spectra, suggesting the absence of any charge transfer type transition in photoexcitation process. Therefore, 3G1-2S-CN shows some charge transfer character in photoexcitation unlike the other dendrimers as verified by both experiment and theory.
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We measured the absorption spectra of 3G1-2S-CN in THF and DCM (slightly more polar than THF) to test this theoretical finding. Absorption maximum of 3G1-2S-CN in DCM is red-shifted by ∼0.05 eV compared to the one collected in THF. The same experiments for 3G1-2S dendrimer resulted in no shift in the absorption spectra, suggesting the absence of any charge transfer type transition in photoexcitation process. Therefore, 3G1-2S-CN shows some charge transfer character in photoexcitation unlike the other dendrimers as verified by both experiment and theory.
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49
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36448956807
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To verify this theoretical result, we again compared the emission spectra of 3G1-2S-CN collected in THF and in DCM. The emission maximum of 3G1-2S-CN fluorescence in DCM showed a 0.08 eV red-shift relative to that measured in THF solution. In a control experiment, the emission of 3G1-2S was measured in the same solvents, and the spectra showed a red-shift of only ∼0.01 eV.
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To verify this theoretical result, we again compared the emission spectra of 3G1-2S-CN collected in THF and in DCM. The emission maximum of 3G1-2S-CN fluorescence in DCM showed a 0.08 eV red-shift relative to that measured in THF solution. In a control experiment, the emission of 3G1-2S was measured in the same solvents, and the spectra showed a red-shift of only ∼0.01 eV.
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