Yıl 2016, Cilt 20 , Sayı 3, Sayfalar 489 - 495 2016-12-01

4-Piridinetiyonamid ile Zn(II) kompleksinin spektroskopik özelliklerinin deneysel ve teorik olarak incelenmesi
Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with 4-Pyridinethioamide

Hatice Vural [1]


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.  

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.

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Konular Mühendislik
Yayımlanma Tarihi Aralık 2016
Bölüm Araştırma Makalesi
Yazarlar

Yazar: Hatice Vural

Tarihler

Başvuru Tarihi : 18 Mayıs 2016
Kabul Tarihi : 19 Temmuz 2016
Yayımlanma Tarihi : 1 Aralık 2016

Bibtex @araştırma makalesi { saufenbilder270007, journal = {Sakarya University Journal of Science}, issn = {1301-4048}, eissn = {2147-835X}, address = {}, publisher = {Sakarya Üniversitesi}, year = {2016}, volume = {20}, pages = {489 - 495}, doi = {10.16984/saufenbilder.66137}, title = {Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with 4-Pyridinethioamide}, key = {cite}, author = {Vural, Hatice} }
APA Vural, H . (2016). Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with 4-Pyridinethioamide. Sakarya University Journal of Science , 20 (3) , 489-495 . DOI: 10.16984/saufenbilder.66137
MLA Vural, H . "Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with 4-Pyridinethioamide". Sakarya University Journal of Science 20 (2016 ): 489-495 <http://www.saujs.sakarya.edu.tr/tr/issue/25594/270007>
Chicago Vural, H . "Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with 4-Pyridinethioamide". Sakarya University Journal of Science 20 (2016 ): 489-495
RIS TY - JOUR T1 - Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with 4-Pyridinethioamide AU - Hatice Vural Y1 - 2016 PY - 2016 N1 - doi: 10.16984/saufenbilder.66137 DO - 10.16984/saufenbilder.66137 T2 - Sakarya University Journal of Science JF - Journal JO - JOR SP - 489 EP - 495 VL - 20 IS - 3 SN - 1301-4048-2147-835X M3 - doi: 10.16984/saufenbilder.66137 UR - https://doi.org/10.16984/saufenbilder.66137 Y2 - 2016 ER -
EndNote %0 Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with 4-Pyridinethioamide %A Hatice Vural %T Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with 4-Pyridinethioamide %D 2016 %J Sakarya University Journal of Science %P 1301-4048-2147-835X %V 20 %N 3 %R doi: 10.16984/saufenbilder.66137 %U 10.16984/saufenbilder.66137
ISNAD Vural, Hatice . "Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with 4-Pyridinethioamide". Sakarya University Journal of Science 20 / 3 (Aralık 2016): 489-495 . https://doi.org/10.16984/saufenbilder.66137
AMA Vural H . Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with 4-Pyridinethioamide. SAUJS. 2016; 20(3): 489-495.
Vancouver Vural H . Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with 4-Pyridinethioamide. Sakarya University Journal of Science. 2016; 20(3): 495-489.