Exploration of superhalogen nature of Pt(CN)n complexes (n = 1–6) and their abilities to form supersalts and superacids: a DFT–D3 study
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Date
2021
Journal Title
Journal ISSN
Volume Title
Publisher
Springer
Abstract
Unique superhalogen properties of Pt(CN)n complexes (n = 1–6) have been investigated under the quantum chemical formalism. The study involves theoretical calculations for both neutral and anionic forms of Pt(CN)n using density functional theory (DFT) with the hybrid functional B3LYP. In order to improve the accuracy of calculations, 6–311+G(d) basis set was implemented for CN moieties, whereas SDD basis set supplemented with Stuttgart/Dresden relativistic effective core potential was used for Pt atom. Long-range electron correlations in the subject molecules have been accounted for by using Grimme’s dispersion with the D3 damping function. HOMO-LUMO energy band gaps, vibrational frequencies, and dissociation energies of Pt(CN)n complexes have been calculated to investigate their relative stability as well as reactivity. Salt-forming capability of Pt(CN)n complexes has also been analyzed. Reliable low-cost investigations on superacidity properties of associated protonated species have been carried out keeping their industrial applications in mind.
Description
Abstract. Full text available at https://link.springer.com/article/10.1007/s11224-021-01786-y
Keywords
Superhalogen, Pt(CN)n, CN moieties, Superhalogen nature, Supersalts, Superacids, HOMO-LUMO
Citation
Rasheed, T., Siddiqui, S. A., Kargeti, A., Shukla, D. V., Singh, V., & Pandey, A. K. (2021). Exploration of superhalogen nature of Pt (CN) n complexes (n= 1–6) and their abilities to form supersalts and superacids: a DFT–D3 study. Structural Chemistry,(32) 1-13.