Document Type : Original Article
Authors
1 Department of Physics, European University of Bangladesh, Dhaka-1216, Bangladesh
2 Department of Chemistry, European University of Bangladesh, Dhaka-1216, Bangladesh
3 Department of Biochemistry and Molecular Biology, University of Chittagong, Chittagong, Hathazari-4334, Bangladesh
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.
Graphical Abstract
)
Keywords
Main Subjects
[2] Zhang S., Ning S., He X., Lu X., Zhang X. J. Phys. Chem. Ref. Data, 2006, 35:1475
[3] Seddon K.R., Annegret S., Torres, M.J. Pure Appl. Chem., 2000, 72:2275
[4] Deetlefs M., Seddon K.R., Shara, M. Phys. Chem. Chem. Phys., 2006, 8:642
[5] Marsh K.B., Boxall J.A., Lichtenthaler R. Fluid Ph. Equilibria, 2004, 219:93
[6] Hossain M.I., Kumer A., Begum S.H. Asian J. Phys. Chem. Sci., 2018, 5:1
[7] Hossain M.I., Kumer A. Asian J. Phys. Chem. Sci., 2017, 4:1
[8] Hossain M.I., Kumer A. Asian J. Chem. Sci., 2017, 3:1
[9] Ismail H.M., Kumer A. Int. J. Adv. Eng. Sci. Technol., 2015, 4:244
[10] Soleiman-Beigi M., Arzehgar, Z. J. Sulfur Chem., 2015, 36:395
[11] Kumer A., Sarker N., Paul S. Int. J. Chem. Technol., 2019, 3:26
[12] Kumer A., Sarker N., Paul S. Zannat A. Adv. J. Chem. Section A, 2019, 2:190
[13] Harrison N. Nato Science Series Sub Series III Computer Systems Sci., 2003, 187:45
[14] Bartolotti L.J., Flurchick K. Rev. comput. Chem., 1996, 7:187
[17] Roy R.K., Krishnamurti S., Geerlings P., Pal S. J. Phys. Chem. A, 1998, 102:3746
[18] Ayers P.W., Parr R.G. J. Am. Chem. Soc., 2000, 122:2010
[19] Almi Z., Belaidi S., Lanez T., Tchouar N. Int. Lett. Chem. Phys. Astronomy, 2014, 37:113
)
