DFT Calculations Of Nitrophenyl Psoralen, A New Inhibiting Compound As Part Of Treatment Could Become Available To Reduce The Paralysis Induced By Botulinum

Nguyen Thi Thom, Truong Tan Trung

Abstract


In the given work, the structural properties of the Nitrophenyl psoralen compound were calculated within the Density Functional Theory (DFT) method using B3LYP functional and 6-311G(d,p) as the basis set. As result, the good agreement between the theoretical and the experimental geometrical parameters (bond lengths and angles). The energy of the HOMO orbital is about -0.244 eV and the energy level of the LUMO orbital is about -0.106 eV. The HOMO-LUMO energy gap of the title compound is equal to -0.138 eV.  Additionally, the frontier molecular orbitals properties (FMOs), as well as the molecular electrostatic potential (MEP) were performed and discussed.


Keywords


Nitrophenyl psoralen, DFT, Botulinum.

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DOI: http://dx.doi.org/10.52155/ijpsat.v25.2.2867

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