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Buckminsterfullerane: the inside story.

M Saunders

    Science (New York, N.Y.)
    |July 19, 1991
    PubMed
    Summary
    This summary is machine-generated.

    Investigating buckminsterfullerene C(60)H(60) stereoisomers reveals that internal hydrogens significantly reduce molecular strain. The most stable isomer features ten internal hydrogens, offering a new perspective on fullerene chemistry.

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    Area of Science:

    • * Computational chemistry and molecular modeling.
    • * Investigating the structural properties of fullerenes.

    Background:

    • * Fully reduced buckminsterfullerene C(60)H(60) exists as various stereoisomers.
    • * Previous assumptions suggested hydrogens would reside externally after reduction.

    Purpose of the Study:

    • * To investigate the stereoisomers of fully reduced buckminsterfullerene C(60)H(60).
    • * To determine the energetic stability of different hydrogen placements using molecular mechanics.

    Main Methods:

    • * Utilized the molecular mechanics program MM3 for simulations.
    • * Analyzed the energy profiles of various buckminsterfullerene C(60)H(60) isomers.

    Main Results:

    • * All-external hydrogen placement results in a highly strained structure.

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  • * Moving hydrogens to the inside significantly lowers energy; 53 kcal/mol for one internal hydrogen.
  • * The minimum energy isomer possesses ten internal hydrogens, exhibiting C(1) symmetry and is 400 kcal/mol more stable than the all-external isomer.
  • Conclusions:

    • * Internal hydrogen placement is energetically favorable for buckminsterfullerene C(60)H(60) isomers.
    • * Chemical isomerization processes are likely to yield mixtures rich in internal hydrogen isomers, particularly the ten-hydrogen internal isomer.