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SEMI-EMPIRICAL STUDY OF A SUPRAMOLECULE SWITCH

LIN CHUN HUANG, JUN JIE HU, BING RUI LI

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Semi-empirical (PM6) electronic structure calculations are reported on a newly synthesized supramolecule. The supramolecule possesses two different states, with different location of the arm under the external stimulus. The computational results capture the two states, the key switch-like character of the supramolecule.