Tiyoamid ligandları içeren dimerik Bi(III) halojenür komplekslerinin hesaplamalı analizi: Geometri, reaktivite ve elektronik özellikler

Abstract

Dimerik bizmut(III) halojenür komplekslerinin elektronik özelliklerini incelemek amacıyla literatürden bir dizi kompleks seçilmiştir. Bu komplekslerin teorik çalışmaları, metal iyonları için uygun olan LANL2DZ baz seti kullanılarak Yoğunluk Fonksiyonel Teorisi (DFT) yöntemi ile gerçekleştirilmiştir. Komplekslerde Cl, Br ve I atomlarının yer değiştirmesinden kaynaklanan yapısal farklılıklar aydınlatılmıştır. Sınır moleküler orbitallerinin enerji değerlerinden elde edilen veriler ışığında, Kompleks 1’in en yüksek nükleofilik karakteri sergilediği, buna karşılık Kompleks 2’nin en yüksek elektrofilik karakteri gösterdiği dikkat çekicidir. Ayrıca iyonlaşma potansiyeli (IP), elektron ilgisi (EA), kimyasal potansiyel (μ), kimyasal sertlik (η), elektronegatiflik (χ) ve elektrofiliklik indeksi (ω) değerleri de hesaplanmıştır.

Keywords

• Bismuth(III) halojenür
• tiyoamid
• DFT hesaplaması
• kuantum parametreleri

Computational analysis of dimeric Bi(III) halide complexes bearing thioamide ligands: Geometry, reactivity and electronic properties

Abstract

A series of complexes were selected from the literature to investigate the electronic properties of dimeric bismuth(III) halide complexes. The theoretical studies of these complexes were performed using the DFT method with the LANL2DZ basis set, which is suitable for metal ions. The structural differences arising from the substitution of Cl, Br, and I atoms in the complexes were elucidated. In light of the data obtained from the energy values of the frontier molecular orbitals, it was noteworthy that Complex 1 exhibited the highest nucleophilic character, whereas Complex 2 showed the highest electrophilic character. In addition, the ionization potential (IP), electron affinity (EA), chemical potential (μ), chemical hardness (η), electronegativity (χ), and electrophilicity index (ω) values were also calculated.

Keywords

• Bismuth(III) halide
• thioamide
• DFT calculation
• quantum parameters

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