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

Afroza ZANNAT; Ajoy KUMAR; Md. Nuruzzaman SARKER; Sunanda PAUL

doi:https://doi.org/10.32571/ijct.648409

Article Details

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

Authors:

Afroza ZANNAT | Ajoy KUMAR | Md. Nuruzzaman SARKER | Sunanda PAUL

Publisher:

İbrahim DEMİRTAŞ

Main Topics:

Manufacturing

Journal:

International Journal of Chemistry and Technology 2019 Vol.3 Issue 2, pp.151-161

Document Type:

Article

Publication Date:

12/2019

Document Language:

English

Document ID (Org No.):

2000476838

Frequency:

Bi-Annual

eISSN:

2602-277X

DOI:

https://doi.org/10.32571/ijct.648409

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- > -NO2
groups. The physical properties and biological activity are observed to be
changed irregularly for different substituent groups.


.

 


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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Article Details

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

Authors: Afroza ZANNAT | Ajoy KUMAR | Md. Nuruzzaman SARKER | Sunanda PAUL

Publisher: İbrahim DEMİRTAŞ

Main Topics: Manufacturing

Journal: International Journal of Chemistry and Technology 2019 Vol.3 Issue 2, pp.151-161

Document Type: Article

Publication Date: 12/2019

Document Language: English

Document ID (Org No.): 2000476838

Frequency: Bi-Annual

eISSN: 2602-277X

DOI: https://doi.org/10.32571/ijct.648409

Issues

Authors:

Afroza ZANNAT | Ajoy KUMAR | Md. Nuruzzaman SARKER | Sunanda PAUL

Publisher:

İbrahim DEMİRTAŞ

Main Topics:

Manufacturing

Journal:

International Journal of Chemistry and Technology 2019 Vol.3 Issue 2, pp.151-161

Document Type:

Article

Publication Date:

12/2019

Document Language:

English

Document ID (Org No.):

2000476838

Frequency:

Bi-Annual

eISSN:

2602-277X

DOI:

https://doi.org/10.32571/ijct.648409