简介：Anovelcomplex,[Cu2(phen)(sal)(Hsal)2]n(1),wassynthesizedandstructurallycharacterized.Thebasicdimericunitsareholdbysalligandsandextendedinto1-Dnetwork.Thecarboxylategrougsofsalicylatescoordinatetothecentralioninthreedifferentcoordinationmodes:chelating,bridgingandbridging-chelating.Inthecaseofbridging-chelatingofthecarboxylategroupofthesalicylate,allthreeoxygenatomsofsalicylatearebidentatelycoordinatedtocopperion,namely,μ4-η^3bindingmode.

简介：Auniversalsimulatorcapableofsimulatingvirtuallyanyuser-definedelectrochemical/chemicalproblemsinone-dimensionaldiffusiongeometrywasdevelopedbasedonanexponentiallyexpandinggridmodificationoftheexistingnetworkapproach.Somegeneralizedreaction-diffusiongoverningequationsofanarbitraryelectrochemical/chemicalprocesswerederived,andprogramcontrolledautomaticgenerationofthecorrespondingPSPICEnetlistfilewasrealized.Onthebasisoftheabovetechniques,auniversalsimulatorpackagewasrealized,whichiscapableofdealingwitharbitrarilycomplexelectrochemical/chemicalproblemswithone-dimensionaldiffusiongeometrysuchasplanardiffusion,sphericaldiffusion,cylindricaldiffusionandrotationaldiskdiffusion-convectionprocesses.Thebuildingofsuchasimulatoriseasyandthusitwouldbeveryconvenienttohaveitupdatedforsimulationsofnewlyraisedelectrochemicalproblems.

简介：Anovelcomplex,(H3O)2[Ni(2,6-pydc)2]·2H2Owassynthesizedinanaqueoussolutionandcharacterizedbymeansofsingle-crystalX-raydiffraction,elementalanalysesandIRspectra.TheX-raystructuralanalysisrevealedthatthenovelcompoundformsthree-dimensional(3D)networksbybothπ-πstackingandhydrogen-bondinginteractions.Thecrystaldataforthecomplexarea=13.853(3)nm,b=9.6892(19)nm,c=13.732(3)nm,α=90.00°,β=115.52(3)°,Y=90.00°,Z=3,R,=0.0786,wR2=0.1522.

简介：Thecriterionoforientatinggroupofelectrophilicaromaticnitrationwasdiscussedbymeansofpatternrecognitionmethodwithquantum-chemicalparametersasfeatures,andtheproductratiosofthereactionswerequantitativelycalculatedusingartificialneuralnetwork(ANN)methodwiththesameparametersasinputs,basedontheabinitiocalculationofquantumchemistry.Thequantum-chemicalparametersinvolvedorbitalenergy,orbitalelectronpopulation,atomictotalelectrondensityandatomicnetcharge.Thepredictedvaluesareinagreementwithexperimentalresultsand(hepredictederroroftheANNwithquantum-chemicalparametersforthereactionisthesmallestamongtheallmethods.

简介：Theexponentiallyexpandedspacegridwasincorporatedintothenetworkapproachtoovercometheproblemoflowsimulationefficiencyduringthesimulationsofelectrochemicalproblemswithstiffkineticsorwidedlsperslonofdiffusioncoefficients,resultinginaneffectiveelectrochemicalsimulationmethod:exponentiallyexpandedgridnetworkapproach(EEG-NA).ThestabilityandaccuracyoftheEEGNAforthesimulationofvariouselectrodeprocesses.coupledwithdifferenttypesofhomogeneousreactionswereinvestigated.

简介：Thenovelcomplex[K(18-C-6)]2[Cd(mnt)2][18-C-6-18-crown-6,nmt=1,2-dicyanoethene-1,2-dithiolate,C2S2-(CN)2^2-]wassynthesizedandcharacterizedbyelementalanalysis,IRspectrumandX-raydiffractionanalysis.Thecomplexdisplaystwo-dimensionalnetworkstructureof[K(18-C-6)]complexsegmentsand[Cd(nmt)2]complexsegmentbridgedbyS-K-S,S-K-NandN-K-Ninteractionsbetweenadjacent[K(18-C-6)]and[Cd(mnt)2]units.

简介：Thecopper(Ⅱ）complex[Cu3(nta)2(azpy)2(H2O2)]·6H2O(nta=nitrilotriacetate,azpy=4,4′-azobispyridine)hasbeensynthesizedandcharacterized.TheX-rayanalysisrevealsthattherearetwokindsofcopper(Ⅱ）coordinationenvironments.Cu(1)hasadistortedsquareplanesymmetryandCu(2)hasadistortedoctahedralsymmetry.Cu(1)islinkedtoCu(2)throughntaandboundtoCu(1C)byazpy,andCu(2)islinkedtoCu(2A)throughazpy,whichextendstotwo-dimensionalnetworkwithlargerhombus1.2nm×1.7nm.