Title: 

Thermodynamics, kinetics, and optical properties of rotaxane: a first-principles molecular dynamics study

Year of Publication:

2023

Authors:

Gourhari Jana, Jose L Mendoza-Cortes

Journal:

The Journal of Physical Chemistry A

Abstract:

Through molecular mechanics using the force field along with the quantum dynamical aspect of mechanically interlocked compounds, rotaxanes (defined as macromolecular rings that are threaded on a dumbbell-shaped axle molecule) are investigated with advanced quantum mechanical methods, including the atom-centered density matrix propagation simulation technique, at different temperatures like 300, 500, 700, 900, 2000, and 2500 K for 1.2 ps. Ab initio molecular dynamics simulation is carried out. In addition to, we investigate the noncovalent interaction present in the rotaxane compound 2R-D-2PF₆ with the help of reduced density gradient, average reduced density gradient, density overlap region indicator, and interaction region indicator as well as Hirshfeld surface analyses. Furthermore, the stability of 2R-D-2PF₆ at room temperature and higher temperatures is elucidated by analyzing the thermal …

URL:

https://www.mdpi.com/1999-4893/16/4/193