The Guinness Molecules for the Carbohydrate Formula. Issue 6 (15th October 2014)

• Record Type: Journal Article
• Authors: Altnöder, Jonas; Krüger, Kerstin; Borodin, Dmitriy; Reuter, Lennart; Rohleder, Darius; Hecker, Fabian; Schulz, Roland A.; Nguyen, Xuan T.; Preiß, Helen; Eckhoff, Marco; Levien, Marcel; Suhm, Martin A.
• Is Part Of: Chemical record. Volume 14:Issue 6(2014:Dec.)
• Page Start: 1116
• Page End: 1133
• Publication Date: 2014-10-15
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1002/tcr.201402059
• Languages: English
• ISSNs: 1527-8999

Abstract

<abstract abstract-type="main"> <title>Abstract</title> <p>A systematic review and analysis of the most stable spatial arrangements of <italic>n</italic> carbon, <italic>n</italic> oxygen, and 2<italic>n</italic> hydrogen atoms including vibrational zero‐point energy up to <italic>n</italic> = 5 shows that small‐molecule aggregates win, typically followed by thermally unstable molecules, before kinetically stable molecules and finally carbohydrates are found. Near <italic>n</italic> ≈ 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.</p> </abstract>