Bazı Piridin-Sübstitüe-Bis-1,2,4-Triazol Türevleri Üzerine Hesaplamalı Bir Çalışma ve Katalitik Aktivitelerinin İncelenmesi

Abstract

Bu çalışmada piridin-sübstitüe-bis-1,2,4-triazol türevi (PBTT) ligandlarının (L1: 5,5′-(piridin-2,5-diil)bis(4-etil-4H-1,2,4-triazol-3-tiyol) ve L2: 5,5′-(piridin-2,5-diil)bis(4-fenil-4H-1,2,4-triazol-3-tiyol)) biaril sentezinde in situ-reaksiyon koşullarında katalitik aktiviteleri belirlendi. Katalitik aktiviteler, GC-MS ile aril bromürlerin biaril türevlerine dönüşüm yüzdeleri cinsinden belirlendi. L1 ligandı için en yüksek katalitik etki 4-bromobenzaldehit ile %61 olarak ölçüldü. Katalitik aktivite çalışmalarının yanı sıra, ilgili ligandların bazı yapısal özellikleri hesaplama yöntemleriyle tartışıldı. Sonuç olarak, DFT/B3LYP/6-31+G(d) hesaplamaları kullanılarak L1 ve L2 ligandlarının temel durum geometrileri, sınır moleküler orbitalleri (FMOs) ve ayrıca moleküler elektrostatik potansiyel (MEP) haritaları elde edildi. Ek olarak, global reaktivite tanımlayıcıları FMOs hesaplamaları kullanılarak elde edildi.

Keywords

• Katalitik aktivite
• Yoğunluk fonksiyonal teorisi
• In situ-reaksiyon koşulları
• Piridin-sübstitüe-bis-1,2,4-triazol türevleri

A Computational Study on Some Pyridine-Substituted-Bis-1,2,4-Triazole Derivatives and Investigation of Their Catalytic Activities

Abstract

In this work were specified catalytic activity of pyridine-substituted-bis-1,2,4-triazole (PBTT) derivative ligands 5,5′-(pyridine-2,5-diyl)bis(4-ethyl-4H-1,2,4-triazole-3-thiol) (L1) and 5,5′-(pyridine-2,5-diyl)bis(4-phenyl-4H-1,2,4-triazole-3-thiol) (L2) in biaryl synthesis in situ-reaction condition. Catalytic activities are determined in terms of conversion percentages to derivatives of biaryl of aryl bromides by GC-MS. The highest catalytic effect for L1 ligand was measured as 61% with 4-bromobenzaldehyde. Apart from catalytic activity studies, some structural properties of related ligands were discussed by computational methods. As a result, the ground state geometries, frontier molecular orbitals (FMOs) and also the maps of molecular electrostatic potential (MEP) of L1 and L2 ligands were obtained using DFT/B3LYP/6-31+G(d) calculations. Additionally, the global reactivity descriptors were reached using the FMOs calculations.

Keywords

• Catalytic activity,
• density-functional theory,
• in situ-reaction condition,
• pyridine-substituted-bis-1,2,4-triazole derivatives

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