Meta-Siyanobenzil-Sübstitüentli NHC İçeren Yeni Pd(II)PPh3 Kompleksi: Kristal Yapı ve Hesaplamalı Çalışmalar

Year 2022, , 2188 - 2198, 01.12.2022

Betül Şen

https://doi.org/10.21597/jist.1160050

Abstract

Meta-siyanobenzil sübstitüentli NHC ve trifenilfosfin içeren paladyum(II) bileşiğinin kristal yapısı, tek kristal XRD yöntemi ile belirlendi. Moleküler geometrinin optimize hali, GEN baz seti kullanılarak DFT/B3LYP hibrit fonksiyonel yöntemi yardımıyla araştırılmıştır. Enerji aralığını hesaplamak ve yumuşaklık, sertlik, kimyasal potansiyel ve elektronegatiflik gibi bazı moleküler özellikleri belirlemek için HOMO ve LUMO analizleri kullanıldı. Ayrıca, hiperkonjugatif etkileşimlerden kaynaklanan molekül stabilitesi ve yük delokalizasyonu, doğal bağ orbital analizinden yararlanılarak gerçekleştirilmiştir. DFT yöntemi ile atomik yük analizi de yapılmıştır.

Keywords

N-heterosiklik karbenler, kristal yapı, DFT

New Pd(II)PPh3 Complex Bearing Meta-Cyanobenzyl-Substituted NHC: Crystal Structure and Computational Studies

Abstract

Crystal structure of palladium(II) complex containing meta-cyanobenzyl substituted NHC and triphenylphosphine were established by single-crystal XRD method. The molecular geometry in optimized form has been studied based on DFT/B3LYP hybrid functional method using the GEN basis set. The HOMO and LUMO analyses are used to compute the energy gap and to determine a number of molecular properties including softness, hardness, chemical potential, and electronegativity. Besides, the molecular stability due to hyperconjugative interactions and charge delocalization have been executed benefiting from the natural bond orbital analysis. Also, atomic charge analysis was conducted by the DFT method.

Keywords

N-heterocyclic carbenes, crystal structure, DFT

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