The prediction of thermo physical, vibrational spectroscopy, chemical reactivity, biological properties of morpholinium borate, phosphate, chloride and bromide Ionic Liquid: A DFT Study

Journal Title: International Journal of new Chemistry - Year 2019, Vol 6, Issue 4

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.

Authors and Affiliations

Ajoy Kumer; Sunanda Paul; Md. Nuruzzaman Sarker; Mohammad Jahidul Islam

Keywords

Related Articles

Investigating the Effect of Fullerene on the Basicity of Paraphenylenediamine by using the Quantum Chemistry Methods

In this study, paraphenylenediamine was first bonded to the fullerene and was optimized geometrically by Using the quantum chemistry methods. paraphenylenediamine was examined in the isolated state and in the fullerene-b...

Ab Initio study on nano carrier (RS)-2-(1,2,3,4- tetrahydronaphthalen -1-yl)-4,5-dihydro-1H-imidazol drug about Substituted effect in energy levels, dipole moment and structural parameters

Tetryzoline(TH) is an adrenergic agent (vasoconstrictors) and derived from imidazoline. This compound is closely related to naphazoline hydrochloride in its pharmacological action. Nanotechnology has been used to provide...

Thermodynamic study of derivatives of PVC monomer with nanoparticles of fullerene, nanotube and nano cones at room temperature, using DFT method

In this study, the thermodynamic properties of polyvinyl chloride monomer derivatives, PVC with nanoparticles of fullerene, nanotubes and nano cones at room temperature, were studied by DFT method. For this purpose, the...

Adsorption of Tetryl on the Surface of Carbon Nanocone: A Theoretical Investigation

In this paper, the performance of carbon nanocone as an ideal adsorbent and sensing material for tetryl was investigated by density functional theory. For this aim, the structures of tetryl, carbon nanocone and their com...

Comparison of structural parameters in antiparkinson's drug: Procyclidine & its nano carrier based on fullerene with calculation chemistry

Parkinson's disease is a degenerative disorder of the central nervous system. It results from the death of dopamine-containing cells in the substantia nigra, a region of the midbrain; the cause of cell-death is unknown....

Download PDF file
  • EP ID EP46238
  • DOI 10.22034/ijnc.2019.110412.1053
  • Views 267
  • Downloads 0

How To Cite

Ajoy Kumer; Sunanda Paul; Md. Nuruzzaman Sarker; Mohammad Jahidul Islam (2019). The prediction of thermo physical, vibrational spectroscopy, chemical reactivity, biological properties of morpholinium borate, phosphate, chloride and bromide Ionic Liquid: A DFT Study. International Journal of new Chemistry, 6(4), -. https://europub.co.uk/articles/-A-46238