4-Piridinetiyonamid ile Zn(II) kompleksinin spektroskopik özelliklerinin deneysel ve teorik olarak incelenmesi

Year 2016, , 489 - 495, 01.12.2016

Hatice Vural

https://doi.org/10.16984/saufenbilder.66137

Cited By: 1

Abstract

Zn(II) iyonunun yeni bir kompleksi olan [ZnCl₂(peta)₂] [peta: 4-Pyridinethioamide] sentezledi. Yapısı tek kristal X-ışınları kırınım yöntemi ve FT-IR spektroskopisi kullanılarak aydınlatıldı. Zn(II) merkezi etrafındaki geometrinin bozulmuş tetrahedron olduğu belirlendi. Moleküller arası N–H∙∙∙Cl, N–H∙∙∙S ve C–H∙∙∙S hidrojen bağlarının kristal paketlenmeyi dengelediği görüldü. Yapının moleküler modellemesi Hartree-Fock (HF) ve yoğunluk fonksiyonel teorisi (YFT) ile 6-311++G (d, p) baz seti kullanarak yapıldı. Deneysel olarak elde edilmiş titreşim frekansları teorik olarak hesaplanan değerlerle karşılaştırıldı. Çözücü ortamındaki elektronik geçiler zamana bağlı yoğunluk fonksiyonel teorisine sürekli polarizasyon modeli (IEF-PCM) uygulanarak hesaplandı.  

Keywords

X-ışınları Kırınımı, FTIR, HF, DFT

Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with 4-Pyridinethioamide

Abstract

A novel compound of zinc (II) ion, [ZnCl₂(peta)₂] [peta: 4-Pyridinethioamide] was synthesized and characterized by XRD and FT-IR spectroscopy. The geometry around the Zn (II) center can be described as distorted tetrahedron. The crystal packing was stabilized by N–H∙∙∙Cl, N–H∙∙∙S and C–H∙∙∙S intermolecular hydrogen bonds. Molecular modeling of the Zn(II) complex was done by using the Hartree-Fock (HF) and Density Functional Theory (DFT) with 6-311++G (d, p) basis set. The calculated vibrational frequencies were compared with the corresponding experimental data. The time dependent DFT (TD-DFT) method by applying the integral equation formalism-polarized continuum model (IEF-PCM) was performed to investigate the electronic transitions in water and DMSO solvent.

Keywords

X-ray Diffraction, FTIR, HF, DFT

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