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Quantum chemical investigations on the superhalogen properties of Pt(CN)n complexes (n = 1–6) and their ability to form new supersalts and superacids: A DFT study
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  • Tabish Rasheed,
  • Shamoon Siddiqui,
  • Ankit Kargeti,
  • Ravikant Shrivastav,
  • Dharmesh Shukla,
  • Vijay Singh,
  • Anoop Pandey
Tabish Rasheed
BML Munjal University

Corresponding Author:[email protected]

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Shamoon Siddiqui
Najran University
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Ankit Kargeti
BML Munjal University
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Ravikant Shrivastav
BML Munjal University
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Dharmesh Shukla
GLA University
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Vijay Singh
The University of Dodoma
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Anoop Pandey
KS Saket Post Graduate College
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Unique superhalogen properties of Pt(CN)n complexes (n = 1–6) containing cyanide (CN) pseudohalogen moieties bound with platinum (Pt) atom 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. 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. Additionally, superhalogen properties and salt forming capability of Pt(CN)n complexes have also been analyzed. Focus of analysis is on the delocalization of charges over attached CN ligands in successive members of the Pt(CN)n species. Reliable low–cost investigations on superacidity properties of associated protonated species have also been carried out keeping their industrial applications in mind.
03 Apr 2020Submitted to International Journal of Quantum Chemistry
06 Apr 2020Assigned to Editor
06 Apr 2020Submission Checks Completed
20 Apr 2020Reviewer(s) Assigned