publication . Article . 2019

The Simulating Study of HOMO, LUMO, thermo physical and Quantitative Structure of Activity Relationship (QSAR) of Some Anticancer Active Ionic Liquids

Ajoy Kumer;
Open Access English
  • Published: 01 Jun 2019
  • Publisher: Serkan ŞAHİNKAYA
Abstract
Cancer is one of the pathologies and trouble diseases in the present time, and the first time anti-tumor activity of phosphonium and ammonium-based ILs (ILs) has been studied in view of computational chemistry. The thermo-chemical, chemical reactivity and biological interaction of most expected phosphonium and ammonium cations ILs is considered under theoretical study by HyperChem 8.010. 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, a...
Subjects
free text keywords: ILs,QSAR,HOMO,LUMO,and Vibrational Spectra
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publication . Article . 2019

The Simulating Study of HOMO, LUMO, thermo physical and Quantitative Structure of Activity Relationship (QSAR) of Some Anticancer Active Ionic Liquids

Ajoy Kumer;