Monte Carlo simulations of the rate of intramolecular end-to-end contact in alkane chains Public Deposited

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  • We report Monte Carlo simulations of the dynamics of intramolecular contact in alkane chains and in end‐labeled alkane chains. The chain is confined to a diamond lattice except during conformational jumps. Rotational jumps around internal bonds provide the mechanism for change in the end‐to‐end separation but crankshaft‐like motions of the chain are also permitted. No adjustable parameters are used. End‐to‐end contact is found to obey first‐order kinetics, and the rate constants for contact decrease monotonically with chain lengths of from 10 to 20 atoms. Simulations for end‐labeled chains are compared with experimental measurements of intramolecular electron transfer and intramolecular fluorescence quenching.
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  • J. A. Nairn, & C. L. Braun. (1981). Monte carlo simulations of the rate of intramolecular end‐to‐end contact in alkane chains. The Journal of Chemical Physics, 74(4), 2441. doi:10.1063/1.441367
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