MLCl2 [M=Ni, Cu, Zn; L=2-aminoasetanilit] bileşiklerinin yapı ve titreşim parametrelerinin DFT metotları ile incelenmesi
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Date
2015
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Hatay Mustafa Kemal Üniversitesi
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info:eu-repo/semantics/openAccess
Abstract
MLCl2 kompleksinde bir asetanilit türevi olan L=2-aminoasetanilit ve metal olarak Ni(II), Cu(II), Zn(II) kullanıldı. Donör-akseptör MLCl2 komplekslerinin yoğunluk fonksiyonel teorisi ve karma baz setleri kullanılarak elektronik yapısı ve titreşim spektroskopisi çalışmaları Gaussian 09W paket programı kullanılarak yapıldı. Teorik olarak modellenen sistemin titreşimsel işaretlemeleri ve Toplam Enerji Dağılımı (TED); Ölçeklenmiş Kuantum Mekanik Metodlar (SQM) kullanılarak elde edildi. Hesaplanan polarizebilite, birinci derece hiperpolarizebilite ve ilgili özellikler analiz edildi. Molekül üzerindeki yük dağılımı moleküler elektrostatik potansiyel haritası ile gösterildi. Sonuç olarak bu moleküllerin geometrik parametreleri ve titreşim frekansları mevcut deneysel verilerle karşılaştırıldı.
A derivative of acetanilide, L=2-aminoacetanilide, was used for the MLCl2 complexes [M=Ni(II), Cu(II), Zn(II)]. Electronic structure and vibrational spectroscopic studies of the MLCl2 donor-acceptor complex have been investigated with the aid of density functional theory with hybrid basis sets by using Gaussian 09W program package. Vibrational assignments and Total Energy Distributions (TED) for a set of theoretical model systems have been obtained by using the Scaled Quantum Mechanical (SQM) methods. The calculated polarizability, first order hyperpolarizability, related properties of the compounds were analyzed. The charge distribution of the title compounds were visualized by the Map of molecular electrostatic potential. Finally, geometric parameters and vibrational frequencies were compared with available experimental data.
A derivative of acetanilide, L=2-aminoacetanilide, was used for the MLCl2 complexes [M=Ni(II), Cu(II), Zn(II)]. Electronic structure and vibrational spectroscopic studies of the MLCl2 donor-acceptor complex have been investigated with the aid of density functional theory with hybrid basis sets by using Gaussian 09W program package. Vibrational assignments and Total Energy Distributions (TED) for a set of theoretical model systems have been obtained by using the Scaled Quantum Mechanical (SQM) methods. The calculated polarizability, first order hyperpolarizability, related properties of the compounds were analyzed. The charge distribution of the title compounds were visualized by the Map of molecular electrostatic potential. Finally, geometric parameters and vibrational frequencies were compared with available experimental data.
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Fizik ve Fizik Mühendisliği, Physics and Physics Engineering
