晶体结构中氢键类型的识别.pdfVIP

维普资讯 J．Su=houUniv． ．12，No．2(1996) Suzhou，C^ina RECoGNITIoN oF HYDRoGEN BoNDING PATTERN IN CRYSTAL STRUCTURE 。 ZhangDechun Zhang~anqiu (Deha~ ofCha ry·SurAouU Ir 岫 ) Abstract：A simpleprocedurehasbeendevelopedtorecognizeinter- molecularhydrogenbonding (日B)pattern incrystalstructureswith n。 useofgraphictoo1．Thetranslationpartofthesymmetryoperatorrelat— ing themoleculeslinked H B determinesthedirectino alno g which the H B linkageisrepeated in the lattice r “ ．TheHB pattern a given co stalisthecombinatino 4fftheindividualH B linkagesin it． Accordingtothedimensionityof theHB pattern．74ph~qOl$’crystal str~tctures classified幻，u~ngtheprocedurewith$u~ces$． Keywords：patternrecong itino ．hydrogenbonding． Introduction ’ Crystalengineeringisoneoftheactiveareaschallengingcrystallographersr”．materiaI scientistsandorganicsolidstatechemists[”．Inmolecularcrystals，internm lecularinterac． tionsarethekey factorcontrolIing molecularpacking[”orcrystalstructure．and thus． varioUSproperties．Forexample，thehead—t0一 tailfornlofan intermolecularHB linkage usuallyresultsinapolarHBchain．Stro ng polarcha insaremoresuitablefortheantiparal— lelpacking，resuItinginacentrosymmetriccrysta1．Thefastestdirection foracrystalto growth isthedirectionalong which thestrongestinteractionexistsin thecrystalstruc． ture．Among theinteractions．hydrogenbondingisthestrongestinmastofcasesifitex— isis．TostudyHB pattern incrystalstructure．graphictechniqueisverypowerfuIandin— tuitive．However．itisriotmostconvenientwhenasystematicstudyon aclassofcom— poundsisdesired，foritrequiresagreatdealofhuman time tOoperate．Sometimesis mightalsobepossiblethatsomesubjectivitycomesintoconcl