TY - JOUR ID - 89953 TI - The Activity of Alkyl Groups in Morpholinium Cation on Chemical Reactivity, and Biological Properties of Morpholinium Tetrafluroborate Ionic Liquid Using the DFT Method JO - Chemical Methodologies JA - CHEMM LA - en SN - 2645-7776 AU - Islam, Mohammad Jahidul AU - Kumer, Ajoy AU - Paul, Sunanda AU - Sarker, Md. Nuruzzaman AD - Department of Physics, European University of Bangladesh, Dhaka-1216, Bangladesh AD - Department of Chemistry, European University of Bangladesh, Dhaka-1216, Bangladesh AD - Department of Biochemistry and Molecular Biology, University of Chittagong, Chittagong, Hathazari-4334, Bangladesh Y1 - 2020 PY - 2020 VL - 4 IS - 2 SP - 130 EP - 142 KW - QSAR KW - HOMO KW - LUMO KW - Vibrational spectroscopy and UV visible spectrum DO - 10.33945/SAMI/CHEMM.2020.2.3 N2 - 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. UR - https://www.chemmethod.com/article_89953.html L1 - https://www.chemmethod.com/article_89953_95858292ba4853021b690526af684dfb.pdf ER -