Spectroscopic Study of Solvent Effects on the Electronic ... - MDPI
Table S1. Relevant geometrical paramaters of flavone and 7(OH)flavone in gas and solution phase calculated at B3LYP/6-311+G(2d,p) theoretical level. Interatomic distances, r, in Å; bond angles and dihedral angles, A and ω, in degrees. Flavone
gas Cy n-Hp CCl4 ACN DMSO CHCl3 EtOH MeOH
r (C4=O) 1.226 1.231 1.231 1.232 1.240 1.240 1.236 1.240 1.240
ω
(O1C2C1´C2´) 20.9 21.4 21.5 21.4 20.4 20.8 21.3 20.8 20.7
r (C4=O) 1.228 1.233 1.232 1.233 1.242 1.242 1.238 1.242 1.242
7(OH)Flavone ω r (O1C2C1´C2´) (C7-O) 21.7 1.363 22.1 1.360 22.2 1.360 22.0 1.360 21.8 1.354 22.1 1.354 22.2 1.357 22.0 1.355 21.6 1.355
r (O-H) 0.964 0.970 0.970 0.971 0.985 0.985 0.977 0.984 0.985
A (C7OH) 109.8 110.5 110.5 110.6 111.3 111.3 111.0 111.2 111.2
Figure S1. Computer Visualization of the Molecular Orbitals Involved in the Electronic Transitions of Flavone in Different Solvents Calculated with the TD-B3LYP/6-311+G(2d,p) Method and the IEF-PCM Model.
Int. J. Mol. Sci. 2011, 12
2 Figure S1. Cont.
Int. J. Mol. Sci. 2011, 12 Figure S2. Computer Visualization of the Molecular Orbitals Involved in the Electronic Transitions of 7-hydroxyflavone in Different Solvents Calculated with the TD-B3LYP/6-311+G(2d,p) Method and the IEF-PCM Model.
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Int. J. Mol. Sci. 2011, 12 Figure S3. Computer Visualization of the Molecular Orbitals Involved in the Electronic Transitions of Flavone in Different Solvents Calculated with the TD-PBE0/6-311+G(2d,2p) Method and the IEF-PCM Model.
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Int. J. Mol. Sci. 2011, 12
5 Figure S3. Cont.
Int. J. Mol. Sci. 2011, 12 Figure S4. Computer Visualization of the Molecular Orbitals Involved in the Electronic Transitions of 7-hydroxyflavone in Different Solvents Calculated with the TD-PBE0/6-311+G(2d,2p) Method and the IEF-PCM Model.
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Int. J. Mol. Sci. 2011, 12
7 Figure S4. Cont.
gas Cy n-Hp CCl4 ACN DMSO CHCl3 EtOH MeOH
r (C4=O) 1.226 1.231 1.231 1.232 1.240 1.240 1.236 1.240 1.240
ω
(O1C2C1´C2´) 20.9 21.4 21.5 21.4 20.4 20.8 21.3 20.8 20.7
r (C4=O) 1.228 1.233 1.232 1.233 1.242 1.242 1.238 1.242 1.242
7(OH)Flavone ω r (O1C2C1´C2´) (C7-O) 21.7 1.363 22.1 1.360 22.2 1.360 22.0 1.360 21.8 1.354 22.1 1.354 22.2 1.357 22.0 1.355 21.6 1.355
r (O-H) 0.964 0.970 0.970 0.971 0.985 0.985 0.977 0.984 0.985
A (C7OH) 109.8 110.5 110.5 110.6 111.3 111.3 111.0 111.2 111.2
Figure S1. Computer Visualization of the Molecular Orbitals Involved in the Electronic Transitions of Flavone in Different Solvents Calculated with the TD-B3LYP/6-311+G(2d,p) Method and the IEF-PCM Model.
Int. J. Mol. Sci. 2011, 12
2 Figure S1. Cont.
Int. J. Mol. Sci. 2011, 12 Figure S2. Computer Visualization of the Molecular Orbitals Involved in the Electronic Transitions of 7-hydroxyflavone in Different Solvents Calculated with the TD-B3LYP/6-311+G(2d,p) Method and the IEF-PCM Model.
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Int. J. Mol. Sci. 2011, 12 Figure S3. Computer Visualization of the Molecular Orbitals Involved in the Electronic Transitions of Flavone in Different Solvents Calculated with the TD-PBE0/6-311+G(2d,2p) Method and the IEF-PCM Model.
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Int. J. Mol. Sci. 2011, 12
5 Figure S3. Cont.
Int. J. Mol. Sci. 2011, 12 Figure S4. Computer Visualization of the Molecular Orbitals Involved in the Electronic Transitions of 7-hydroxyflavone in Different Solvents Calculated with the TD-PBE0/6-311+G(2d,2p) Method and the IEF-PCM Model.
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Int. J. Mol. Sci. 2011, 12
7 Figure S4. Cont.
