Exploration of superhalogen nature of Pt(CN)n complexes (n = 1–6) and their abilities to form supersalts and superacids: a DFT–D3 study

Simple item page
dc.creatorRasheed, Tabish
dc.creatorSiddiqui, Shamoon Ahmad
dc.creatorKargeti, Ankit
dc.creatorShukla, Dharmesh Vikram
dc.creatorSingh, Vijay
dc.creatorPandey, Anoop Kumar
dc.date2022-03-08T11:22:56Z
dc.date2022-03-08T11:22:56Z
dc.date2021
dc.date.accessioned2022-10-20T13:09:29Z
dc.date.available2022-10-20T13:09:29Z
dc.descriptionAbstract. Full text available at https://link.springer.com/article/10.1007/s11224-021-01786-y
dc.descriptionUnique 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.
dc.identifierRasheed, 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.
dc.identifierURL: https://link.springer.com/article/10.1007/s11224-021-01786-y
dc.identifierhttp://hdl.handle.net/20.500.12661/3452
dc.identifier.urihttp://hdl.handle.net/20.500.12661/3452
dc.languageen
dc.publisherSpringer
dc.subjectSuperhalogen
dc.subjectPt(CN)n
dc.subjectCN moieties
dc.subjectSuperhalogen nature
dc.subjectSupersalts
dc.subjectSuperacids
dc.subjectHOMO-LUMO
dc.titleExploration of superhalogen nature of Pt(CN)n complexes (n = 1–6) and their abilities to form supersalts and superacids: a DFT–D3 study
dc.typeArticle

Files

Collections

Research Articles