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1、COMMUNICATIONSF.Mathey,Angew.Chem.1996,108,1204;Angew.Chem.Int.Ed.Design,Synthesis,andEvaluationofaDyeEngl.1996,35,1125.Library:Glass-FormingandSolid-State[5]a)C.Ganter,L.Brassat,C.Glinsböckel,B.Ganter,Organometallics1997,16,2862;b)C.Janiak,K.C.H.Lange,U.Versteeg,D.Lentz,Lu
2、minescentMerocyaninesforFunctionalP.M.H.Budzelaar,Chem.Ber.1996,129,1517.Materials**[6]T.Douglas,K.H.Leopold,B.S.Haggerty,A.L.Rheingold,Poly-hedron1990,9,329.FrankWürthner,*RüdigerSens,Karl-HeinzEtzbach,[7]D.Carmichael,L.Ricard,F.Mathey,J.Chem.Soc.Chem.Commun.andGüntherSeyb
3、old1994,1167.[8]ThebicyclicskeletonofthedimerisisostructuralwithaknownDedicatedtoProfessorHans-JürgenQuadbeck-Seegeranalogue[15]preparedfromthemonomerof3,4-dimethylphosphole.ontheoccasionofhis60thbirthdayThetert-butylgroupsindimer3induceverylittledistortionofthebicyclicskel
4、eton;thePÿPandCÿCdistancesliewithinthestatisticalerrorsoftheknowncompound.[15]Inthedevelopmentoffunctionaldyes,aftertheidentifica-[9]TheabinitiocalculationswereperformedwiththeTURBOMOLE[16]tionofasuitablechromophoreextensivevariationsofthepackageusingTZVP[17](2)orSVP(5)basi
5、ssets.[18]Geometriesweresubstituentsusuallyhavetobecarriedoutbeforeasatisfac-optimizedbyusingtheRI-DFTmodule[19](BP-86-Functional[20])intoryproductisobtainedforthedesiredareaofapplication.theCspointgroup.NMRchemicalshiftswerecalculatedattheSCF[21]Thisoptimizationoftheleadst
6、ructuretraditionallytakeslevel,usinggeometriesoptimizedattheRI-DFTlevel.2:Eÿ2730.201229au,GaÿP266.2,GaÿC256.7and253.4,PÿC179,placeaccordingtocombinatorialratherthanrationalprinci-CÿC138.1,CÿC142.2pm,C-P-C90.9,P-C-C110.4,C-C-C114.18.5:ples,asstability,solubility,affinity,and
7、compatibilityproper-Eÿ4346.064324au,GaÿP249.9,GaÿC246.3and242.1,GaÿCrtiesarehardtopredict.241.4,PÿC184.9,CÿC138.7,CÿC143.4pm,C-P-C88.98,P-C-C[1]Recentlywereportedonthedyes1±4,whichpossessa110.98,C-C-C114.68.veryinterestingchromogenicsystemforseveralhigh-tech-[10]P.Jutzi,B.N
8、eumann,G.Reumann,H.-G.Stammler,Organometallicsnologyapplications.[2]Thesechromopho
