title: The Guinness molecules for the carbohydrate formula.
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.
authors.affiliation: Institut für Physikalische Chemie, Georg-August-Universität Göttingen, Tammannstr. 6, D-37077, Göttingen, Germany.
authors.forename: Jonas
authors.initials: J
authors.lastname: Altnöder
authors.forename: Kerstin
authors.initials: K
authors.lastname: Krüger
authors.forename: Dmitriy
authors.initials: D
authors.lastname: Borodin
authors.forename: Lennart
authors.initials: L
authors.lastname: Reuter
authors.forename: Darius
authors.initials: D
authors.lastname: Rohleder
authors.forename: Fabian
authors.initials: F
authors.lastname: Hecker
authors.forename: Roland A
authors.initials: RA
authors.lastname: Schulz
authors.forename: Xuan T
authors.initials: XT
authors.lastname: Nguyen
authors.forename: Helen
authors.initials: H
authors.lastname: Preiß
authors.forename: Marco
authors.initials: M
authors.lastname: Eckhoff
authors.forename: Marcel
authors.initials: M
authors.lastname: Levien
authors.forename: Martin A
authors.initials: MA
authors.lastname: Suhm
mesh_terms: D002241:Carbohydrates / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D002241:Carbohydrates
keywords: bond energy; carbohydrates; computational chemistry; density functional calculations; thermodynamics