Cs-C60Cl6 Molekülünün Moleküler Geometri ve Elektronik Özelliklerine Uygulanan Metot ve Baz Seti, DFT/B3LYP/6-31G(d,p), RM062X/6-31G(d,p), B3LYP/6-311++ G(d,p) ve HSEH1PBE/6-31G(d,p), Yöntemlerinin Karşılaştırmalı İncelemesi

Yıl 2021, Cilt: 11 Sayı: 2, 456 - 473, 31.12.2021

Ebru Karakaş Sarıkaya Ömer Dereli Semiha Bahçeli

https://doi.org/10.37094/adyujsci.938050

Öz

Bu çalışmada, DFT kuantum kimyasal hesaplama yönteminin, B3LYP/6-31G(d,p), RM062X/6-31G(d,p), B3LYP/6-311++G(d,p) ve HSEH1PBE/6-31G(d,p) olmak üzere dört farklı düzeyinde, halojenleşmiş bir fulleren olan Cs-C60Cl6 molekülünün moleküler yapısına uygulanmıştır. Ek olarak, saf C60 fullerenin molekül yapısı, tamamlayıcı ve destekleyici bir çalışma olarak sunulmuştur. Ayrıca, simüle edilmiş FT-IR, Raman ve UV-Vis (sikloheksan çözücüsünde) spektrumları, HOMO-LUMO analizi, moleküler elektrostatik potansiyel (MEP) haritası, döteryumlanmış kloroform çözücü ile hem gaz fazında hem de tetraklorometanda 13C NMR kimyasal kayma değerleri ve Cs-C60Cl6 molekülünün belirtilen düzeylerdeki termodinamik özellikleri rapor edilmiştir. Fuleren, çeşitli tıbbi alanlarda kullanılabilecek birçok fiziksel ve elektrokimyasal özelliğe sahiptir. Özellikle, HIV proteazlarının hidrofobik boşluğunun içine sığabilir ve substratlara enzimin katalitik bölgesine girmesini kısıtlayabilir. Bu nedenle, bir antioksidan ve radikal temizleyici olarak kullanılabilir.

Anahtar Kelimeler

Fulleren; Cs-C60Cl6; DFT; HOMO-LUMO analizi; 13C NMR kimyasal kayma; MEP.

A Comparative Study of DFT/B3LYP/6-31G(d,p), RM062X/6-31G(d,p), B3LYP/6-311++G(d,p) and HSEH1PBE/6-31G(d,p) Methods Applied to Molecular Geometry and Electronic properties of Cs-C60Cl6 Molecule

Öz

In this study, four different levels, B3LYP/6-31G(d,p), RM062X/6-31G(d,p), B3LYP/6-311++G(d,p) and HSEH1PBE/6-31G(d,p) of the DFT quantum chemical calculation method have been applied to the molecular structure of the Cs-C60Cl6 molecule as a halogenated fullerene. Additionally, the molecular structure of pure C60 fullerene was presented as complementary and supportive work. Furthermore, the simulated FT-IR, Raman and UV-Vis (in cyclohexane solvent) spectra, HOMO-LUMO analysis, the molecular electrostatic potential (MEP) map, the 13C NMR chemical shift values in both gas phase and tetrachloromethane with deuterated chloroform solvent and the thermodynamics properties at the mentioned levels of the Cs-C60Cl6 molecule were reported. Fullerene has many physical and electrochemical properties, which can be utilized in several medical fields. Especially, it can fit inside the hydrophobic cavity of HIV proteases, restricting the get into substrates to the catalytic site of the enzyme. Hence, it is utilizable as an antioxidant and radical scavenger.

Anahtar Kelimeler

Fullerenes, Cs-C60-Cl6, DFT, HOMO-LUMO analysis, The 13C NMR chemical shifts, MEP

Kaynakça

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