Title of article
The Activity of Alkyl Groups in Morpholinium Cation on Chemical Reactivity, and Biological Properties of Morpholinium Tetrafluroborate Ionic Liquid Using the DFT Method
Author/Authors
Islam ، Mohammad Jahidul - European University of Bangladesh , Kumer ، Ajoy - European University of Bangladesh , Sarker ، Md. Nuruzzaman - European University of Bangladesh , Paul ، Sunanda - University of Chittagong
Pages
13
From page
130
To page
142
Abstract
The physical properties, chemical and biological properties are evaluated through the Density Functional Theory (DFT) of molecular mechanics. The difference between Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) is starting from -5.91 to 6.15, which means that chemical reactions change the same for all anions. The biological activity of predictions given by QSAR calculation is forecasted where the PIC50 of all ionic liquids is near or less than -4.00, as a result, these are considered as the highly bioactive ionic liquids. To identify these molecules, computational data is used to determine the vibrational and electronic spectrum.
Keywords
QSAR , HOMO , LUMO , Vibrational spectroscopy and UV , visible , Spectrum ,
Journal title
Chemical Methodologies
Serial Year
2020
Journal title
Chemical Methodologies
Record number
2462221
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