Density Function Theory Study of the Physicochemical Characteristics of 2-nitrophenol

Year 2023, Volume: 6 Issue: 1, 70 - 76, 21.06.2023

Othman Hamad , Rebaz Obaıd Kareem , Omer Kaygılı

https://doi.org/10.54565/jphcfum.1273771

Cited By: 4

Abstract

2-Nitrophenol (2-NP) is utilized in the production of bio-refractory organic compounds, and petrochemicals, and in the synthesis of many drugs and weed killers. The chemical structure of 2-NP is C6H5NO3. The structure of 2-NP is important as the nitro group (NO2. In this present investigation, the Gaussian 5.0 program was used to compute the difference in energy level that exists between the HOMO and LUMO states of the BGs.This information was then used to optimize the shape of the 2-NP structures using DFT methods. The 3-21G/B3LYP base set has a minimum value for the BG energy of 3.48 eV. This is the minimum value that can be achieved. The DOS for 2-NP was measured to have its maximum possible value of 2.23 ev/atom. According to the results of the IR, and Raman spectrum, the C-H stretching vibration peak for 2-NP was found to be between 3208.96 cm-1 and 3243.76 cm-1. The maximum excitation energy was analyzed at a wavelength of 382.1 nm, and the oscillator strength was determined at 0.0537 UV Spectroscopy. In the potential energy map (PE), the colors are changed from blue to red in the range of -4.442e-2 to 4.442e-2.

Keywords

Density Function Theory (DFT), HOMO-LUMO, The density of State (DOS), IR, Raman spectrum, UV spectroscopy, Potential Energy (PE) map

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Thanks

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