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      The Guinness molecules for the carbohydrate formula.

      Chemical record (New York, N.Y.)
      Wiley
      carbohydrates, bond energy, thermodynamics, density functional calculations, computational chemistry

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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
          25316264
          10.1002/tcr.201402059

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

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