title: On the Brønsted acid-catalyzed homogeneous hydrolysis of furans.
abstract: Furan affairs: Electronic structure calculations of the homogeneous Brønsted acid-catalyzed hydrolysis of 2,5-dimethylfuran show that proton transfer to the β-position is rate-limiting and provides support that the hydrolysis follows general acid catalysis. By means of projected Fukui indices, we show this to be the case for unsubstituted, 2-, and 2,5-substituted furans with electron-donating groups.
authors.affiliation: Department Chemical and Biomolecular Engineering, Center for Catalysis Center for Energy Innovation, University of Delaware, 150 Academy Street, Newark, DE 19716 (USA).
authors.forename: Nima
authors.initials: N
authors.lastname: Nikbin
authors.forename: Stavros
authors.initials: S
authors.lastname: Caratzoulas
authors.forename: Dionisios G
authors.initials: DG
authors.lastname: Vlachos
mesh_terms: D002384:Catalysis; D005663:Furans / Q000737:chemistry*; D006863:Hydrogen-Ion Concentration; D006868:Hydrolysis; D013816:Thermodynamics; D017641:Zeolites / Q000737:chemistry
chemical_list: D005663:Furans; D017641:Zeolites; C037555:2,5-dimethylfuran
keywords: Brønsted acids; density functional calculations; homogeneous catalysis; hydrolysis; renewable resources