Changes in Structure and Reactivity of Ng2 Encapsulated in Fullerenes: A Density Functional Theory Study.

Meng Li,Dongbo Zhao,Xin He,Chunying Rong,Pratim K Chattaraj,Shubin Liu,Bin Wang

doi:10.3389/fchem.2020.00566

Abstract

Noble gas can be no noble in certain situations from the perspective of structure, bonding, and reactivity. These situations could be extreme experimental conditions or others. In this contribution, we systematically investigate the impact of fullerene encapsulation on molecular structure and chemical reactivity of noble gas dimers (Ng2) in a few fullerene molecules. To that end, we consider He2, Ne2, and Ar2 dimers encapsulated in C50, C60, and C70 fullerenes. We unveil that bond distances of Ng2 inside fullerene become substantially smaller and noble gas atoms become more electrophilic. In return, these noble gas dimers make fullerene molecules more nucleophilic. Using analytical tools from density functional theory, conceptual density functional theory, and information-theoretic approach, we appreciate the nature and origin of these structure and reactivity changes. The results and conclusions from this work should provide more new insights from the viewpoint of changing the perspectives of noble gas reactivity.

Highlights

Regarded as the most unreactive elements in the periodic table, noble gas atoms could be reactive and no noble at all under certain circumstances, [e.g., high temperature, high pressure, special conditions]
We explore the possibility of fullerene encapsulation as another feasible way to make noble gas elements no longer noble
In this work, we investigated the possibility of making noble gas reactive through the means of fullerene encapsulation

Summary

INTRODUCTION

Regarded as the most unreactive elements in the periodic table, noble gas atoms could be reactive and no noble at all under certain circumstances, [e.g., high temperature, high pressure, special conditions (e.g., confinement, etc.)]. Structure, bonding and reactivity properties for these species were analyzed through a number of well-established analytical tools available in the literature They include analyses of the total energy decomposition (Parr and Yang, 1989; Liu, 2007), interaction energy decomposition (Bickelhaupt and Baerends, 2000), natural population (Glendening et al, 2012), non-covalent interactions (Johnson et al, 2010), conceptual density functional theory (Geerlings et al, 2003, 2020; Liu, 2009, 2013), and informational-theoretic approach (Liu, 2016; Rong et al, 2019). The BED analysis was conducted using the previously optimized structure and the DFT BP86 approximate functional with the double zeta basis set, zero order regular approximation for relativistic correction, and Grimme dispersion correction (Te Velde et al, 2001)

RESULTS AND DISCUSSION

CONCLUSIONS

DATA AVAILABILITY STATEMENT