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Issue 12, 2021, Issue in Progress
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Bonding and stability of donor ligand-supported heavier analogues of cyanogen halides (L′)PSi(X)(L)

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Abstract

Fluoro- and chloro-phosphasilynes [X–Si[triple bond, length as m-dash]P (X = F, Cl)] belong to a class of illusive chemical species which are expected to have Si[triple bond, length as m-dash]P multiple bonds. Theoretical investigations of the bonding and stability of the corresponding Lewis base-stabilized species (L′)PSi(X)(L) [L′ = cAACMe (cyclic alkyl(amino) carbene); L = cAACMe, NHCMe (N-heterocyclic carbene), PMe3, aAAC (acyclic alkyl(amino) carbene); X = Cl, F] have been studied using the energy decomposition analysis-natural orbitals for chemical valence (EDA-NOCV) method. The variation of the ligands (L) on the Si-atom leads to different bonding scenarios depending on their σ-donation and π-back acceptance properties. The ligands with higher lying HOMOs prefer profoundly different bonding scenarios than the ligands with lower lying HOMOs. The type of halogen (Cl or F) on the Si-atom was also found to have a significant influence on the overall bonding scenario. The reasonably higher value and endergonic nature of the dissociation energies along with the appreciable HOMO–LUMO energy gap may corroborate to the synthetic viability of the homo and heteroleptic ligand-stabilized elusive PSi(Cl/F) species in the laboratory.

Graphical abstract: Bonding and stability of donor ligand-supported heavier analogues of cyanogen halides (L′)PSi(X)(L)

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Supplementary files

Article information


Submitted
08 Dec 2020
Accepted
21 Jan 2021
First published
10 Feb 2021

This article is Open Access

RSC Adv., 2021,11, 6586-6603
Article type
Paper

Bonding and stability of donor ligand-supported heavier analogues of cyanogen halides (L′)PSi(X)(L)

S. M. N. V. T. Gorantla, M. Francis, S. Roy and K. C. Mondal, RSC Adv., 2021, 11, 6586
DOI: 10.1039/D0RA10338A

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    [Original citation] - Published by The Royal Society of Chemistry.

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