Comparative Study on the Noble-Gas Binding Ability of BeX Clusters (X = SO₄, CO₃, O)

Abstract

Ab initio computations are carried out to assess the noble gas (Ng) binding capability of BeSO4 cluster. We have further compared the stability of NgBeSO4 with that of the recently detected NgBeCO3 cluster. The Ng-Be bond in NgBeCO3 is somewhat weaker than that in NgBeO cluster. In NgBeSO4, the Ng-Be bond is found to be stronger compared with not only the Ng-Be bond in NgBeCO3 but also that in NgBeO, except the He case. The Ar-Rn-bound BeSO4 analogues are viable even at room temperature. The Wiberg bond indices of Be-Ng bonds and the degree of electron transfer from Ng to Be are somewhat larger in NgBeSO4 than those in NgBeCO3 and NgBeO. Electron density and energy decomposition analyses are performed in search of the nature of interaction in the Be-Ng bond in NgBeSO4. The orbital energy term (ΔE(orb)) contributes the maximum (ca. 80-90%) to the total attraction energy. The Ar/Kr/Xe/Rn-Be bonds in NgBeSO4 could be of partial covalent type with a gradual increase in covalency along Ar to Rn.

Noble gas endohedral fullerenes

“…A really strong polarizing centre is required to deform the rigid electron density of Ng and to attract towards itself, facilitating a donor–acceptor type of interaction. Gold 59 and beryllium, 60 – 63 with the appropriate combination of geometrical orientation and charge distribution, make them the best transition metal and main-group elements, respectively, to form such type of interaction. Another strategy of forming a strong bond involving Ng is to push it in an extreme situation and to make the charge distribution in a way that this atom acts as cation Ng + and then providing enough kinetic stability, at least, up to certain temperatures.…”

Confinement Effects of a Noble Gas Dimer Inside a Fullerene Cage: Can It Be Used as an Acceptor in a DSSC?

“…Literature survey also reveals that Feldman et al has prepared hydrides and other Ng-related compounds (Feldman and Sukhov, 1996 ; Feldman et al, 1997 ). A number of theoretical studies on Ng have also been done apart from experimental investigations (Pan et al, 2013a , b , c , 2014a , b , c , 2015a , b , c ; Saha et al, 2015 ; Ghara et al, 2016 ; Ayub, 2017 ). Inclusion and exclusion of Ng inside fullerene cages have been reported (Saunders et al, 1993 ; Hummelen et al, 1995 ), where an intermediate is formed by the rupture of one or more bonds, thus making an open window for the encapsulation of these noble gas atoms, although some disagreement is also set forth (Haaland et al, 2004 ).…”

Noble Gas Binding Ability of an Au(I) Cation Stabilized by a Frustrated Lewis Pair: A DFT Study

“…This discovery opened a new chapter in the Ng chemistry refuting the prejudice regarding the chemical inertness of Ngs. After this finding, a vast series of Ng compounds were either characterized experimentally or predicted to be viable in silico (Thompson and Andrews, 1994 ; Pettersson et al, 1995 , 1997 , 1998a , b ; Evans and Gerry, 2000a , b ; Evans et al, 2000a , b ; Khriachtchev et al, 2000 , 2001 , 2003a , b ; Li et al, 2002 ; Feldman et al, 2003 ; Tanskanen et al, 2003 ; Cooke and Gerry, 2004a , b ; Wang et al, 2004 , 2012 ; Smith et al, 2007 ; Chakraborty et al, 2010 ; Pan et al, 2013a , b , 2014 ; Debackere et al, 2014 ; Khatua et al, 2014 ; Mondal and Chattaraj, 2014 ; Chakraborty and Chattaraj, 2015a , b ; Pan et al, 2015a , b , c , d , 2016a , b , 2018a , b ; Saha et al, 2015 , 2016 , 2017 , 2019 ; Jana et al, 2018a ). Similarly, the noble metals (M = Cu, Ag, Au) are known to be comparatively less reactive that allows their use in day-to-day life.…”