%0 Journal Article
%T LocationandorientationoftheN,N-diisopropylethylaminetemplatemoleculeintheAlPO4-18frameworkbyX-raysynchrotrondiffractionandmolecularmodelling
%A Christiana Zenonos
%A Dewi W. Lewis
%A Gopinathan Sankar
%J ´ß»¯Ñ§±¨
%P 874-879
%D 2015
%R 10.1016/S1872-2067(14)60306-5
%X £¿PhasepureAlPO4withtheAlPO4-18(AEI)structurewassynthesisedusingN,N-diisopropylethylamineasatemplate.UsingacombinationofX-raypowderdiffractionandcomputationalmethods,thelocationandorientationoftheN,N-diisopropylethylaminemoleculesinsidethecagesoftheAEIstructureweredetermined.Thermogravimetricanalysisconfirmedthatthenumberoftemplatemoleculesperunitcellwasconsistentwiththediffractionstudy.WeunequivocallyshowthatonlyonetemplatemoleculeispresentineachcageofthecrystallineAEImaterial.Ourworkdemonstratesthatacombinedapproachenablesaccuratestructureresolutionofsuchcomplexmaterials.
%K Microporousmaterial
%K Smallpore
%K AlPO-18
%K Structure
%K Molecularmodeling
%K X-raydiffraction
%K Templatelocation
%U http://www.chxb.cn/CN/abstract/abstract21587.shtml