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    The Guinness molecules for the carbohydrate formula.

    Chemical record (New York, N.Y.)

    Wiley

    carbohydrates, bond energy, computational chemistry, thermodynamics, density functional calculations

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        Abstract

        A systematic review and analysis of the most stable spatial arrangements of n carbon, n oxygen, and 2n hydrogen atoms including vibrational zero-point energy up to n = 5 shows that small-molecule aggregates win, typically followed by thermally unstable molecules, before kinetically stable molecules and finally carbohydrates are found. Near n ≈ 60 a crossover to carbon allotropes and ice as the global minimum structure is expected and the asymptotic limit is most likely graphite and ice. Implications for astrochemical and fermentation processes are discussed. Density functionals like B3LYPD3 are found to describe these energy sequences quite poorly, mostly due to an overestimated stability of carbon in high oxidation states.

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        Author and article information

        Journal
        10.1002/tcr.201402059
        25316264
        Keywords:

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