In silico investigation of PdCl_n (n = 1–7) complexes: A study towards the design of new superhalogens and consequential possibility of formation of new salt species

Article type: Research Article

Authors: Siddiqui, Shamoon Ahmad^{a; b; c; *}

Affiliations: [a] Promising Centre for Sensors and Electronic Devices, Najran University, Najran, Kingdom of Saudi Arabia | [b] Advanced Materials and Nano Research Centre, Najran University, Najran, Kingdom of Saudi Arabia | [c] Department of Physics, College of Arts and Science, Najran University, Najran, Kingdom of Saudi Arabia

Correspondence: [*] Corresponding author: Shamoon Ahmad Siddiqui, Advanced Materials and Nano Research Centre, Najran University, P.O. Box: 1988, Najran 11001, Kingdom of Saudi Arabia. Tel.: +966508047809; [email protected]

Abstract: A systematic quantum chemical study based on the density functional theory on the structure of neutral and anionic PdCln (n = 1–7) complexes has revealed a number of interesting features. The number of Cl atoms that can be attached to a Pd atom exceeds the maximal formal valence of the Pd atom. The calculated electron affinity (EA) and vertical detachment energy (VDE) of PdCln (n≥2) complexes exceed the EA of Cl implying that PdCln (n≥2) complexes can be termed as superhalogens. When appropriate counterions are identified, these superhalogen complexes could be used in the synthesis ofnew salts.

Keywords: Electron affinity, vertical detachment energy, superhalogens, supersalts

DOI: 10.3233/MGC-140160

Journal: Main Group Chemistry, vol. 14, no. 3, pp. 161-171, 2015