The Prediction of Thermo Physical, Vibrational Spectroscopy, Chemical Reactivity, Biological Properties of Morpholinium Borate, Phosphate, Chloride and Bromide Ionic Liquid: A DFT Study

Document Type: Research Paper

Authors

1 Department of Chemistry, European University of Bangladesh, Dhaka-1216, Bangladesh

2 Department of Biochemistry and Molecular Biology, University of Chittagong, Chittagong,Hathazari-4334, Bangladesh

3 Department of Physics, European University of Bangladesh, Dhaka-1216, Bangladesh

Abstract

In the light of computational chemistry, based on morpholinium cation-based Ionic Liquid, their different types of physical, chemical, and biological properties is highlighted. The physical properties are evaluated through the Density Functional Theory (DFT) of Molecular Mechanics and also examine the chemical and biological properties. The difference between Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) is starting from 11.19 to 4.00, which means that their chemical reactions change as soon as an anion change is done. Biological activity of predictions given by QSAR calculation is forecasted. Where the value of all the LogP that is available is positive, which indicates hydrophobic, on the other hand, PIC50 calculations are found that all the values below 5 are biologically active. To identify these molecules, computational data is used to determine the vibrational spectrum and electronic spectrum.

Keywords

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International Journal of New Chemistry

Volume 6, Issue 4
Autumn 2019
Pages 236-253

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