title: Structure and stability of noble gas bound EX3+ compounds (E = C, Ge, Sn, Pb; X = H, F, Cl, Br).
abstract: It has been analyzed at the MP2/def2-QZVPPD level whether EX3+ (E = C-Pb; X = H, F-Br) can bind noble gas atoms. Geometrical and electronic structures, dissociation energy values, thermochemical parameters, natural bond order, electron density, and energy decomposition analyses highlight the possibility of such noble gas bound EX3+ compounds. Except He and Ne, the other heavier congeners of this family make quite strong bonds with E. In fact, the dissociations of Ar-Rn bound analogues turn out to be endergonic in nature at 298 K, except in the cases of ArGe Cl3+, Ar/KrGeBr3+, and ArSnBr3+. GeH3+ and EF3+ (E = Ge-Pb) can even bind two Ng atoms with reasonably high dissociation energy. As the pz orbital of the E center in EX3+ plays a crucial role in its binding with the noble gas atoms, the effect of the π back-bonding causing X → E electron transfer ought to be properly understood. Due to the larger back-donation, the Ng binding ability of EX3+ gradually decreases along F to Br. EH2+ and the global minimum HE(+…) H2 (E = Sn, Pb) complexes are also able to bind Ar-Rn atoms quite effectively. The NgE bonds in Ar-Rn bound CH3+, GeH3+, and EF3+ (E = Ge-Pb) and Xe/RnE bonds in NgECl3+ and NgEBr3+ (E = Ge, Sn) are mainly of covalent type.
authors.affiliation: Department of Chemistry and Centre for Theoretical Studies, Indian Institute of Technology Kharagpur, Kharagpur, West Bengal, 721302, India.
authors.forename: Sudip
authors.initials: S
authors.lastname: Pan
authors.affiliation: Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida. Km 6 Antigua Carretera a Progreso. Apdo. Postal 73, Cordemex, Mérida, Yucatan, 97310, México.
authors.forename: Diego
authors.initials: D
authors.lastname: Moreno
authors.affiliation: Department of Chemistry and Centre for Theoretical Studies, Indian Institute of Technology Kharagpur, Kharagpur, West Bengal, 721302, India.
authors.forename: Sreyan
authors.initials: S
authors.lastname: Ghosh
authors.affiliation: Department of Chemistry and Centre for Theoretical Studies, Indian Institute of Technology Kharagpur, Kharagpur, West Bengal, 721302, India.
authors.forename: Pratim K
authors.initials: PK
authors.lastname: Chattaraj
authors.affiliation: Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida. Km 6 Antigua Carretera a Progreso. Apdo. Postal 73, Cordemex, Mérida, Yucatan, 97310, México.
authors.forename: Gabriel
authors.initials: G
authors.lastname: Merino
keywords: Wiberg bond index; atoms-in-molecules analysis; bonding; energy decomposition analysis; π back-donation