DFT modelling of the effect of strong magnetic field on Aniline molecule

TL;DR

This study uses density functional theory to investigate how strong magnetic fields influence the electronic properties of the Aniline molecule, revealing significant effects on electron density and energy dispersion.

Contribution

It is the first to analyze Aniline under high magnetic fields using DFT, providing new insights into magnetic effects on organic molecules.

Findings

Magnetic fields alter electron density distribution in Aniline.

Strong fluctuations in energy dispersion are observed under high magnetic fields.

Magnetic influence affects dipole moments and forces in the molecule.

Abstract

Aniline is an organic compound with the stoichiometric expression $C_{6}H_{5}NH_{2}$; consisting of a phenyl structure attached to an amino group. It is colorless, but it slowly oxidizes and resinifies in air, giving a red-brown tint to aged samples. Until now, there are only few researches on Aniline considering low magnetic fields. In this work, we study Aniline molecule under different high magnetic fields using density functional theory methods including independent particle and interacting particle approaches. We obtain charge density distrubitions, energy dispersions, dipol moments and forces as functions of position and magnetic field. Our numerical results show that magnetic field affects electron density of the considered molecule. As a result, it is observed that there are strong fluctuations in energy dispersion.