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

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

JOURNAL=Frontiers in Chemistry

VOLUME=8

YEAR=2020

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2020.00566

DOI=10.3389/fchem.2020.00566

ISSN=2296-2646

ABSTRACT=<p>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 (Ng<sub>2</sub>) in a few fullerene molecules. To that end, we consider He<sub>2</sub>, Ne<sub>2</sub>, and Ar<sub>2</sub> dimers encapsulated in C<sub>50</sub>, C<sub>60</sub>, and C<sub>70</sub> fullerenes. We unveil that bond distances of Ng<sub>2</sub> 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.</p>