Cilt 18, Sayı 3, Sayfalar 640 - 653 2017-09-30

Quantum Chemical Computational Studies on a vic-Dioxime Ligand and Its Nickel Complex

Ayşin Zülfikaroğlu [1]

204 113

In this study, the structural and bonding characteristic of 1-(2,6-Dimethylphenylamino)propane-1,2-dione dioxime ligand and its nickel(II) complex were examined by means of quantum chemical computations. Primarily, comprehensive calculations were performed on these compounds at the DFT, HF and semi-empirical levels of theory by using different basis sets. The structural accuracy of ligand and complex were investigated by comparing the calculated values to the bond lengths and angles measured in X-ray structures. Then, comparison of the methods was applied by considering quality factors calculated for different basis sets of each method. The theoretical structural studies on ligand and complex were carried out by UV-Vis, FT-IR and NMR spectral analysis. The calculated vibrational bands, electronic absorption spectrum and NMR chemical shifts were determined to be consistent with the experimental results. In additional, the characteristic of the metal-ligand interactions were demonstrated by natural bond orbital (NBO) analysis.

vic-Dioxime,Nickel(II) complex,DFT,HF
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Konular Mühendislik ve Temel Bilimler
Dergi Bölümü Araştırma Makalesi
Yazarlar

Yazar: Ayşin Zülfikaroğlu
E-posta: aysin.zulfikaroglu@amasya.edu.tr
Kurum: AMASYA UNIV
Ülke: Turkey


Bibtex @araştırma makalesi { aubtda292591, journal = {Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi A - Uygulamalı Bilimler ve Mühendislik}, issn = {1302-3160}, address = {Anadolu Üniversitesi}, year = {2017}, volume = {18}, pages = {640 - 653}, doi = {10.18038/aubtda.292591}, title = {Quantum Chemical Computational Studies on a vic-Dioxime Ligand and Its Nickel Complex}, language = {en}, key = {cite}, author = {Zülfikaroğlu, Ayşin} }
APA Zülfikaroğlu, A . (2017). Quantum Chemical Computational Studies on a vic-Dioxime Ligand and Its Nickel Complex. Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi A - Uygulamalı Bilimler ve Mühendislik, 18 (3), 640-653. DOI: 10.18038/aubtda.292591
MLA Zülfikaroğlu, A . "Quantum Chemical Computational Studies on a vic-Dioxime Ligand and Its Nickel Complex". Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi A - Uygulamalı Bilimler ve Mühendislik 18 (2017): 640-653 <http://dergipark.gov.tr/aubtda/issue/30003/292591>
Chicago Zülfikaroğlu, A . "Quantum Chemical Computational Studies on a vic-Dioxime Ligand and Its Nickel Complex". Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi A - Uygulamalı Bilimler ve Mühendislik 18 (2017): 640-653
RIS TY - JOUR T1 - Quantum Chemical Computational Studies on a vic-Dioxime Ligand and Its Nickel Complex AU - Ayşin Zülfikaroğlu Y1 - 2017 PY - 2017 N1 - doi: 10.18038/aubtda.292591 DO - 10.18038/aubtda.292591 T2 - Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi A - Uygulamalı Bilimler ve Mühendislik JF - Journal JO - JOR SP - 640 EP - 653 VL - 18 IS - 3 SN - 1302-3160-2146-0205 M3 - doi: 10.18038/aubtda.292591 UR - http://dx.doi.org/10.18038/aubtda.292591 Y2 - 2017 ER -
EndNote %0 Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi A - Uygulamalı Bilimler ve Mühendislik Quantum Chemical Computational Studies on a vic-Dioxime Ligand and Its Nickel Complex %A Ayşin Zülfikaroğlu %T Quantum Chemical Computational Studies on a vic-Dioxime Ligand and Its Nickel Complex %D 2017 %J Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi A - Uygulamalı Bilimler ve Mühendislik %P 1302-3160-2146-0205 %V 18 %N 3 %R doi: 10.18038/aubtda.292591 %U 10.18038/aubtda.292591