Theoretical Studies on Eight Oxovanadium IV Complexes with Salicylaldehyde and Aniline Ligands

Abstract

Eight oxovanadium IV complexes with five-coordinate consists of salicylaldehyde and anilines which their abbreviated representations are VO sal-anl 1 , VO sal-clanl 2 , VO sal-mxyanl 3 , VO sal-ntranl 4 , VO 2222 brsal-anl 2 5 , VO brsal-clanl 2 6 , VO brsal-mxyanl 2 7 , VO brsal-ntranl 2 8 were optimized by using density functional theory DFT at B3LYP level with 6-31G and LANL2DZ basis sets in vacuum. Geometrical parameters, stretching frequencies and some quantum chemical parameters of all complexes were obtained from optimized structures. Bond distance and bond angle are not present in the literature were predicted with computational methods. The calculated V-O stretching frequencies of complexes were calculated at B3LYP method with 6-31G and LANL2DZ basis sets. The most compatible stretching frequencies with the experimental values were found with B3LYP/6-31G level. Some quantum chemical parameters were calculated to predict the biological activity ranking. Biological activity ranking of these complexes were found as 7 < 8 < 4 < 6 < 5 < 2 < 1 < 3

Keywords

• Oxovanadium IV complexes,biological activity,computational chemistry

Salisilaldehid ve Anilin Ligandlarını İçeren Sekiz Oksovanadyum IV Kompleksi Üzerine Teorik Çalışmalar

Abstract

K ısaltılmış gösterimleri VO sal-anl 2 1 , VO sal-clanl 2 2 , VO sal-mxyanl 2 3 , VO sal-ntranl 2 4 , VO brsal-anl 2 5 , VO brsal-clanl 2 6 , VO brsal-mxyanl 2 7 , VO brsal-ntranl 2 8 olan salisilaldehid ve anilin ligandlarını içeren beş koordinasyonlu sekiz oksovanadyum IV kompleksi gaz fazda B3LYP düzeyi 6-31G ve LANL2DZ temel seti içeren yoğunluk fonsiyon teorisi kullanılarak optimize edildi. Komplekslerin geometrik parametreleri, titreşim frekansları ve bazı kuantum kimyasal parametreleri optimize edilmiş yapılardan elde edildi. Literatürde deneysel bağ uzunlukları ve bağ açıları şimdiye kadar verilmediği için öngörüldü. Komplekslerin hesaplanan V-O bağ gerilmeleri frekansları B3LYP metodunda 6-31G ve LANL2DZ temel setleri ile hesaplandı. Deneysel verilerle en uyumlu bağ gerilme frekansları B3LYP/6-31G düzeyinde elde edildi. Bazı kuantum kimyasal parametreler biyolojik aktivite sırasını öngörmek için hesaplandı. Bu komplekslerin biyolojik aktiflik sıralaması 7 < 8 < 4 < 6 < 5 < 2 < 1 < 3 olarak belirlendi

Keywords

• Oxovanadium IV kompleksleri,biyolojik aktivite,hesaplamalı kimya

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