Rattling motion of proton through five membered aromatic ring systems
Chemical Physics
2020-02-25 v1 Materials Science
Abstract
We study the passage of proton (H) through different five membered aromatic ring systems by considering one dimensional motion of the proton along a line perpendicular to the plane of the ring. The potential for the motion of (H) from one side of the ring to the other through the center of the ring is found to be a symmetric double well and such complexes are suggested as molecular rattles which can exhibit a ring umbrella like inversion. Our study reveals CHP - H to be a molecular rattle with a barrier height of 44.277 kcal mol and exciting it to the third vibrational level makes easy for the proton to go through the ring.
Keywords
Cite
@article{arxiv.2002.10317,
title = {Rattling motion of proton through five membered aromatic ring systems},
author = {Somesh Chamoli and Aniruddha Chakraborty},
journal= {arXiv preprint arXiv:2002.10317},
year = {2020}
}