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Calculations were performed using Hyperchem Version 7.5. The HOMO and LUMO energies were calculated by the semiempirical methods AMI, PM3, and Extended Hückel in the gas phase using conformational data from the X-ray structures.
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Calculations were performed using Hyperchem Version 7.5. The HOMO and LUMO energies were calculated by the semiempirical methods AMI, PM3, and Extended Hückel in the gas phase using conformational data from the X-ray structures.
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