Structural and Electronic Characterization of m-Fluoroaniline and m-Iodoaniline: A Density Functional Theory Study

10 May 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


This study aimed to investigate the electronic and structural characteristics of m-fluoroaniline (MFA) and m-iodoaniline (MIA). Density functional theory (DFT) and CAM-B3LYP/LanL2DZ methods were employed to determine various properties such as the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels, chemical reactivity descriptors, nonlinear optical properties, Mulliken population analysis, molecular electrostatic potential map, thermodynamic properties, and UV-Vis spectral analysis. In addition, the research explored the vertical and adiabatic ionization energy parameters of these molecules by constructing singly charged cation radicals using the same level theory. The obtained results were compared with experimental data from the literature.


Molecular properties
Adiabatic Ionization
Vertical Ionization


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.