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Experimental details including the complete spectroscopic characterization of 1-3 as well as temperature-dependent NMR spectroscopic investigations are given in the Supporting Information.
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Experimental details including the complete spectroscopic characterization of 1-3 as well as temperature-dependent NMR spectroscopic investigations are given in the Supporting Information.
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Details of the X-ray structural analysis and selected bond lengths and angles are given in the Supporting Information. CCDC-661399 (1, CCDC-661400 (2, and CCDC-661401 (3) contain the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via
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Details of the X-ray structural analysis and selected bond lengths and angles are given in the Supporting Information. CCDC-661399 (1), CCDC-661400 (2), and CCDC-661401 (3) contain the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/ data_request/cif.
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DFT calculations of 1′-3′ were performed with the Gaussian03 program package (M. J. Frisch, et al. Gaussian 03, Revision D.02; Gaussian Inc., Pittsburgh, PA, 2003, complete reference is given in the Supporting Information). The energies of the molecular structures were optimized at B3LYP/SVP level; SVP is the split-valence basis set with additional polarizations functions from: A. Schaefer, H. Horn, R. Ahlrichs, J. Chem. Phys. 1992, 97, 2571;
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DFT calculations of 1′-3′ were performed with the Gaussian03 program package (M. J. Frisch, et al. Gaussian 03, Revision D.02; Gaussian Inc., Pittsburgh, PA, 2003, complete reference is given in the Supporting Information). The energies of the molecular structures were optimized at B3LYP/SVP level; SVP is the split-valence basis set with additional polarizations functions from: A. Schaefer, H. Horn, R. Ahlrichs, J. Chem. Phys. 1992, 97, 2571;
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Atomic charges, which were calculated from NBO population analyses, are given in the Supporting Information
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Atomic charges, which were calculated from NBO population analyses, are given in the Supporting Information.
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