Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol

Year 2019, Volume: 2 Issue: 2, 77 - 86, 16.12.2019

Dyari Mamand

Abstract

Quantum computational is a significant method to explain and
investigation the electronic construction (ground state basically) of many-body
systems, in particular atoms, molecules, and the condensed phases. by utilizing
the functional can describe characteristics of a many-electron scheme. At this
study quantum, computational measurements are applied by used density
functional theory (B3LYP) and Hartree-Fock approximation including 6-311G basis
sets the identical sequences are analyzed. The interchange of the composition
of nitrophenol due to the consequent replacements of NO₂ is
examined.  A study on the electronic
properties; absorption wavelengths, excitation energy, dipole moment and
frontier molecular orbital energies, are performed by HF and DFT methods. The
calculated HOMO and LUMO energies. Besides frontier molecular orbitals (FMO),
molecular electrostatic potential (MEP) was performed.  The thermodynamic properties (thermal energy,
heat capacity and entropy) of the title compound are calculated and are
interpreted with phenol.

Keywords

2, 4, 6-Nitrophenol, Vibrational sequence pattern, FTIR, NMR, UV-vis, Frontier molecular orbital energies, Electrostatic potential map

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