The thermo physical, HOMO, LUMO, Vibrational spectroscopy and QSAR study of morphonium formate and acetate Ionic Liquid Salts using computational method

Authors : Ajoy Kumer, Md Nuruzzaman Sarker, Sunanda Paul

Pages : 59-68

Doi:10.33435/tcandtc.481878

View : 24 | Download : 7

Publication Date : 2019-12-15

Article Type : Research Paper

Abstract :Morphine is considered as the uncountable pain killer drug which is taken by both of mouth or injection. In this case, morpholinium ILs is the most applicable molecules due to liquid range so that the thermo-chemical, chemical reactivity and biological interaction of most expected morphonium formate and acetate ILs is considered under theoretical study by HyperChem 8.010 computer programming method. Some thermodynamic parameters such as free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, heat of formation and QSAR properties of molecules like charge density, surface area grid, volume, LogP, polarizability, refractivity, molecular mass, and reactivity properties of molecule like HOMO,  LUMO, HOMO-LUMO, ionization potential and electron affinity were determined using the HyperChem 8.0.10 programme.  The morphonium formate is less biological active than morphonium acetate because LogP is 1.19 and -0.66 respectively. On the other hand, the HOMO LUMO gap in all transition level almost same that indicate similar chemical reactivity. The binding energy of both molecules is -3078.01 and -3351.25 kcal/mol respectively. The vibrational spectroscopy data provides them the identification and characterization.
Keywords : Morphine, HyperChem, HOMO, LUMO, QSAR, and Vibrational spectroscopy