مشخصات پژوهش

عنوان	One-dimensional mercury(II)halidecoordinationpolymersof3,6-bis (2-pyridyl)-1,2,4,5-tetrazineligand:Synthesis,crystalstructure, spectroscopicandDFTstudies
نوع پژوهش	مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها	Keywords: Coordination polymer Mercury(II) 3,6-Bis(2-pyridyl)-1,2,4,5-tetrazine Crystal structure DFT studies Optical properties
چکیده	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.
پژوهشگران	لطفعلی سقط فروش (نفر اول)، زینب خوش ترکیب (نفر دوم)، وحید امانی (نفر سوم)، اکبر بختیاری (نفر چهارم)، محمد حکیمی (نفر پنجم)، حسن کی پور (نفر ششم به بعد)