[Ni(2-Benzimidazol-il-üre)2(etanol)2][NO3]2 Bileşiğinin Yoğunluk Fonksiyoneli Teorisi Kullanılarak Yapılan Bazı Kuantum Kimyasal Hesaplamaları

Abstract

Bu çalışmada, moleküler yapısı tek bir kristal X-ışınım yöntemi ile belirlenen [Ni(2-Benzimidazol-il-üre)₂(etanol)₂][NO₃]₂ bileşiğinin teorik hesaplamaları yapılmıştır. Teorik hesaplamalarda elde edilen optimize geometri, dipol moment gibi birçok özellik deneysel değerlere oldukça yakın sonuçlar göstermiştir. Bunların dışında bileşiğin gaz fazında sınır orbitalleri, hesaplanan sınır orbitallerin enerjilerinden elektronik yapı tanımlayıcıları, moleküler elektrostatik potansiyel haritası, doğrusal olmayan optik özellikleri hesaplanmış ve yorumlanmıştır. Çalışmanın birçok organometal kompleksin moleküler özelliğine ışık tutacağı düşünülmektedir. Yoğunluk Fonksiyonel Teorisi (YFT), Gaussian 09W programı kullanılarak hesaplama yöntemi olarak seçilmiştir ve kompleks için B3LYP/LANL2DZ seviyesinde optimize edilmiş gaz faz kuantum mekaniksel verileri elde edilmiştir.

Keywords

• Benzimidazol-il-üre,Moleküler parametreler,YFT

Some Quantum Chemical Calculations of the [Ni (2-Benzimidazoly-urea)2 (ethanol)2] [NO3]2 Compound Using Density Functional Theory

Abstract

The theoretical calculations of the [Ni(2-Benzimidazoly-urea)₂(ethanol)₂] [NO₃]₂ compound, whose molecular structure was determined with a single crystal X-ray diffraction method, was conducted. Many properties such as optimized geometry and dipole moment obtained in theoretical calculations showed very approximate to experimental values. Apart from these, the frontier orbitals of the compound in the gas phase, the electronic structure parameters from the energies of the calculated frontier orbitals, molecular electrostatic potential map, non-linear optical properties were calculated and interpreted. It is thought that the study will shed light on the molecular property of many organometal complexes. The Density Functional Theory (DFT) was selected as a computational method using the Gaussian 09W program, and the optimized gase phase quantum mechanical data for the complex was obtained in the B3LYP/LANL2DZ level with gen keyword.

Keywords

• Benzimidazoly-urea,Molecular parameters,DFT

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