Three newcoordinationpolymers,[Hg(μ-bptz)X2]n (X¼Cl (1), Br(2)) and[Hg2(μ-bptz)(μ-I)2I2]n (3) (bptz¼3,6-bis(2-pyridyl)-1,2,4,5-tetrazine)weresynthesized.X-raystructuralanalysisindicatedthat compounds 1 and 2 are composedofone-dimensional(1D)linearchainswhilethecompound 3 has 1D stair-steppedstructure.Theelectronicbandstructurealongwithdensityofstates(DOS)calculatedbythe DFT methodindicatesthatcompound 1 and 2 are directbandgapsemiconductors;however,compound 3 is anindirectsemiconductor.ThelinearopticalpropertiesofthecompoundsarealsocalculatedbyDFT method. AccordingtotheDFTcalculations,theobservedemissionbandofthecompoundsinsolidstateis due toelectrontransferfromanexcitedbptz-π* state(CBs)tothetopofVBs. 1H NMRspectraofthe compounds indicatethat,insolutionphase,thecompoundsdon’t decomposecompletely.Thermal stability ofthecompoundsisstudiedusingTG,DTAmethods.
