Computational Organic Photochemistry Strategy, Achievements and Perspectives

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1、TheorChemAcc(2006)116:87105DOI10.1007/s00214-005-0030-zREGULARARTICLEMarcoGaravelliComputationalorganicphotochemistry:strategy,achievementsandperspectivesReceived:31March2005/Accepted:28September2005/Publishedonline:6January2006©Springer-Verlag2006AbstractInrecentyears,computationalphotochemistryha

2、susuallyreversibly,oneormoreoftheirparts)representsaachievedincreasingconsiderationasavalidtoolfortheinves-challengingandpromisingtaskinmoleculartechnology(ortigationofphotochemicalreactionmechanismsinorganicelsetermednanotechnology)[1].Amongthemanymolecularchromophores.Atheoreticalchemistcannowada

3、pthis/herdevices,thosesystemscharacterizedbyreversiblereactionsinstrumentstothesubjectunderinvestigation,aseverythatcanbephoto-controlledareofagreatinterest.Theseotherscientistdoeswhenthereisaproblemtostudyanddevicesareoperatedbyirradiatingthemoleculeattheproperamethodologytobechosen.Thus,different

4、computationalwavelengthrequiredtotriggerthephotochemicalprocess.Instrategiesandtoolscannowbeoperatedlikeavirtualspec-general,thedesignoftherightreagentallowsforadirecttrometertocharacterizethephotoinducedmoleculardefor-controlofthereactionrate,efficiencyandphotostabilityevenmationandreactivityofagiv

5、enchromophore,sothatafullwhentheinterconversionbetweenthetwo(ormore)statesdescriptionofthereactiveprocess(i.e.itsreactioncoordi-ofthedeviceneedstoberepeatedoveralargenumberofnate)fromenergyabsorptiontophotoproductsformationcancycles[25].Itisapparentthattheelucidationofthefactorsbeachieved.Herewewil

6、lreviewthebasicconcepts,thecom-regulatingandcontrollingthesereactionsisimperativeforputationalstrategyandthetheoreticaltools,whichpermittherationaldesignofphoto-switchablemolecularsystemsthisthoroughdescriptiontoberealized.Applicationstothethatfitourneeds(e.g.absorbinglightoftheproperwave-biological

7、lyandtechnologicallyrelevantproblemofphoto-lengthorreactingwiththedesiredrateandquantumyields)inducedisomerizationsinnon-polarandhighlypolarcon-andfordevisingnewphoto-inducedprocesses.jugatedpolyeneswillbes