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

Year 2019, , 203 - 212, 30.11.2019

Zeynep Turhan İrak Mehmet Poyraz

https://doi.org/10.29233/sdufeffd.550273

Cited By: 2

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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