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Journals / International Journal of Chemistry and Technology / 2019 / Volume: 3 Issue: 2

The substituent group activity in the anion of cholinium carboxylate ionic liquids on thermo-physical, chemical reactivity, and biological properties: A DFT study

Kolinum karboksilat iyonik sıvıların anyonundaki sübstitüe grubun thermo-fiziksel, kimyasal reaktivite ve biyolojik özellikler üzerine aktivitesi: Bir DFT çalışması

Afroza Zannat(Department of Chemistry, European University of Bangladesh, Dhaka-1216, Bangladesh)0000-0003-2760-0113
Ajoy Kumar(Department of Chemistry, European University of Bangladesh, Dhaka-1216, Bangladesh)0000-0001-5136-6166
Md. Nuruzzaman Sarker(Department of Physics, European University of Bangladesh, Dhaka-1216, Bangladesh)0000-0003-2760-0113
Sunanda Paul(Department of Biochemistry and Molecular Biology, University of Chittagong, Chittagong, Hathazari-3443, Bangladesh)0000-0001-7739-4018
Pages
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Publication Date
2019-12-31
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

The physical properties and biological activity are observed to be changed irregularly for different substituent groups.

📌 3 Key Takeaways

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Objective & Hypothesis:The thermo-physical, chemical reactivity and biological interaction of cholinium cation Ionic Liquids (ILs) were investigated as theoretical by density functional theory (DFT).
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Key Findings & Data:The cholinium benzoate (IL01), cholinium-2-nitro-benzoate (IL02), cholinium-2-methylbenzoate (IL03), cholinium -2-hydroxy benzoate (IL04), cholinium -2-chlorobenzoate (IL05), and cholinium -2-flurobenzoate (IL06) were taken for study.
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Conclusion & Impact:The physical properties and biological activity are observed to be changed irregularly for different substituent groups.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Choline · ionic liquids · HOMO-LUMO

Abstract

The thermo-physical, chemical reactivity and biological interaction of cholinium cation Ionic Liquids (ILs) were investigated as theoretical by density functional theory (DFT). Some thermo-physical parameters such as free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, the heat of formation were computed. The chemical reactivity of molecule like highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), HOMO-LUMO gap, ionization potential, electronegativity, hardness, softness and electron affinity were calculated. Properties like charge density, surface area grid, volume, LogP, polarizability, refractivity, and molecular mass were calculated using the quantitative structure activity relationship (QSAR). The cholinium benzoate (IL01), cholinium-2-nitro-benzoate (IL02), cholinium-2-methylbenzoate (IL03), cholinium -2-hydroxy benzoate (IL04), cholinium -2-chlorobenzoate (IL05), and cholinium -2-flurobenzoate (IL06) were taken for study. With adding of substituent groups to the anion, the chemical stabilit increased, and chemical reactivity decreased in the order of -H > -CH3 > -OH > -Cl > F- > -NO 2 groups. The physical properties and biological activity are observed to be changed irregularly for different substituent groups.

Özet

Cholinium katyon iyonik sıvılar (ILs) 'nin termo-fiziksel, kimyasal reaktivitesi ve biyolojik etkileşimi yoğunluk fonksiyonel teorisi (DFT) ile teorik olarak araştırılmıştır. Serbest enerji, entropi, dipol momenti, bağlayıcı enerji, nükleer enerji, elektronik enerji, oluşum ısısı gibi bazı termo-fiziksel parametreler hesaplanmıştır. En yüksek işgal edilen moleküler orbital (HOMO), en düşük boş moleküler orbital (LUMO), HOMO-LUMO boşluğu, iyonlaşma potansiyeli, elektronegatiflik, sertlik, yumuşaklık ve elektron afinitesi gibi molekülün kimyasal reaktivitesi hesaplanmıştır. Yük yoğunluğu, yüzey alanı ızgarası, hacim, LogP, polarizasyon, kırılma ve moleküler kütle gibi özellikler, nicel yapı aktivite ilişkisi (QSAR) kullanılarak hesaplanmıştır. Cholinium benzoat (IL01), cholinium-2-nitro-benzoat (IL02), cholinium-2-metilbenzoat (IL03), cholinium -2-hidroksi benzoat (IL04), cholinium-2- klorobenzoat (IL05) ve cholinium-2-flurobenzoat (IL06) çalışma için alındı. Anyona sübstitüe gruplarının eklenmesi ile kimyasal kararlılık arttı ve kimyasal reaktivite -H > -CH3 > -OH > -Cl > F- > -N02 sırasına göre azaldı. Fiziksel özellikler ve biyolojik aktivite farklı sübstitüe gruplar için düzensiz olarak değiştiği gözlendi

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Cite This Article

Zannat, A., Kumar, A., Sarker, M. N., Paul, S. (2019). The substituent group activity in the anion of cholinium carboxylate ionic liquids on thermo-physical, chemical reactivity, and biological properties: A DFT study. International Journal of Chemistry and Technology, Volume: 3 Issue: 2. https://doi.org/10.32571/ijct.648409

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