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

Authors : Othman HAMAD, Rebaz OBAID KAREEM, Omer KAYGILI

Pages : 70-76

Doi:10.54565/jphcfum.1273771

View : 72 | Download : 41

Publication Date : 2023-06-21

Article Type : Review Paper

Abstract :2-Nitrophenol insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles val