Computational Analysis of Physico Chemical Properties of Beta Asarone

The variation in the Physico Chemical properties of Beta Asarone when the temperature is raised is studied here. The Solvent effect has alsobeen calculated with 2 solvents-water and ethanol by (Polarizable continuum Model (PCM) method where a solute cavity is created by a set ofover lapping spheres and computes the energy in solution. The electrostatic interactions of molecules are studied using their Mulliken charge distribution. SCF Energy, Molecular electrostatic Potential mapping, Dipole moment, Ionization Potential and Thermal properties are also studied. Beta Asarone which is the reported toxic constituent of Acorus calamus might undergo variations with higher temperature and also when it is in solution. The study of variations in solution is challenging and here the quantum mechanical calculations are performed in two different solutions to test for any variations of Beta Asarone in solution.
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