Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with4-Pyridinethioamide

VURAL, HATICE

Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with4-Pyridinethioamide

Hatice VURAL (Amasya Üniversitesi, Teknoloji Fakültesi, Elektrik Elektronik Mühendisliği, Amasya, Türkiye)

Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Yıl: 2016 Cilt: 20 Sayı: 3 Sayfa Aralığı: 489 - 495 Metin Dili: Türkçe İndeks Tarihi: 29-07-2022

Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with4-Pyridinethioamide

Öz:

Zn(II) iyonunun yeni bir kompleksi olan[ZnCl2(peta)2] [peta: 4-Pyridinethioamide] sentezledi. Yapısı tek kristal Xışınları 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.

Anahtar Kelime:

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

Öz:

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 (IEFPCM) was performed to investigate the electronic transitions in water and DMSO solvent.

Anahtar Kelime:

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık

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APA	VURAL H (2016). Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with4-Pyridinethioamide. , 489 - 495.
Chicago	VURAL HATICE Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with4-Pyridinethioamide. (2016): 489 - 495.
MLA	VURAL HATICE Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with4-Pyridinethioamide. , 2016, ss.489 - 495.
AMA	VURAL H Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with4-Pyridinethioamide. . 2016; 489 - 495.
Vancouver	VURAL H Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with4-Pyridinethioamide. . 2016; 489 - 495.
IEEE	VURAL H "Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with4-Pyridinethioamide." , ss.489 - 495, 2016.
ISNAD	VURAL, HATICE. "Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with4-Pyridinethioamide". (2016), 489-495.

APA	VURAL H (2016). Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with4-Pyridinethioamide. Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 20(3), 489 - 495.
Chicago	VURAL HATICE Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with4-Pyridinethioamide. Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi 20, no.3 (2016): 489 - 495.
MLA	VURAL HATICE Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with4-Pyridinethioamide. Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, vol.20, no.3, 2016, ss.489 - 495.
AMA	VURAL H Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with4-Pyridinethioamide. Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi. 2016; 20(3): 489 - 495.
Vancouver	VURAL H Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with4-Pyridinethioamide. Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi. 2016; 20(3): 489 - 495.
IEEE	VURAL H "Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with4-Pyridinethioamide." Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 20, ss.489 - 495, 2016.
ISNAD	VURAL, HATICE. "Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with4-Pyridinethioamide". Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi 20/3 (2016), 489-495.