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Title
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One-dimensional mercury(II)halidecoordinationpolymersof3,6-bis (2-pyridyl)-1,2,4,5-tetrazineligand:Synthesis,crystalstructure, spectroscopicandDFTstudies
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Type
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JournalPaper
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Keywords
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Keywords: Coordination polymer Mercury(II) 3,6-Bis(2-pyridyl)-1,2,4,5-tetrazine Crystal structure DFT studies Optical properties
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Abstract
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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.
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Researchers
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Hassan Keypour (Not In First Six Researchers), mohammad HAKIMI (Fifth Researcher), akbar bakhtiari (Fourth Researcher), vahid amani (Third Researcher), Zeinab Khoshtarkib (Second Researcher), Lotfali Saghatforoush (First Researcher)
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