title: Pentacoordinated germanium in AST zeolite synthesised in fluoride media. A 19F NMR validated computational study.
abstract: A computational study shows that Ge is pentacoordinated in the double four rings (D4R) of Si/Ge AST zeolites; the calculated chemical shifts of F-D4R containing 8Si, 7Si1Ge and 8Ge reproduce the trends of 19F NMR experiments.
authors.affiliation: Instituto de Tecnologia Quimica, UPV-CSIC, Av. Los Naranjos s/n, 46022 Valencia, Spain. gsastre@itq.upv.es
authors.forename: German
authors.initials: G
authors.lastname: Sastre
authors.forename: Angeles
authors.initials: A
authors.lastname: Pulido
authors.forename: Avelino
authors.initials: A
authors.lastname: Corma
mesh_terms: D003198:Computer Simulation; D018360:Crystallography, X-Ray; D005459:Fluorides / Q000737:chemistry*; D005857:Germanium / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008958:Models, Molecular; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000138:chemical synthesis* / Q000737:chemistry; D012680:Sensitivity and Specificity; D017641:Zeolites / Q000737:chemistry*
chemical_list: D009942:Organometallic Compounds; D005857:Germanium; D017641:Zeolites; D005459:Fluorides