Author: P. Sgarbossa

0000000001119453

AUTHOR

P. Sgarbossa

New light on an old debate: Does the RCN-PtCl2 bond include any back-donation? RCN←PtCl2 backbonding: Vs. the IR ν CN blue-shift dichotomy in organonitriles-platinum(II) complexes. A thorough density functional theory-energy decomposition analysis study

For a series of organonitrile [RCN (R = Me, CF3, Ph, CH3Ph, CF3Ph)] ligands, the nature of the N-Pt bond in the related cis-/trans-(RCN)2PtCl2 complexes has been computationally investigated by Density Functional Theory. A fragment based bond analysis has been performed in the canonical Kohn-Sham molecular orbitals framework, and it has been ultimately assessed that this bond is characterized both by N→Pt σ and by N←Pt π contributions. Voronoi Deformation Density charges further confirms the occurrence of N←Pt π interactions. Moreover, the Energy Decomposition Analysis-Natural Orbital for Chemical Valence (EDA-NOCV) method shows that the strength of the N←Pt π interaction is not negligible …

research product

CCDC 1477138: Experimental Crystal Structure Determination

Related Article: R.Bertani, M.Mozzon, P.Sgarbossa, S.Tamburini, M.Casarin, G.Mangione, G.Casella, A.Venzo, S.Rizzato, A.Albinati|2017|Inorg.Chim.Acta|455|489|doi:10.1016/j.ica.2016.07.015

research product

CCDC 1477137: Experimental Crystal Structure Determination

Related Article: R.Bertani, M.Mozzon, P.Sgarbossa, S.Tamburini, M.Casarin, G.Mangione, G.Casella, A.Venzo, S.Rizzato, A.Albinati|2017|Inorg.Chim.Acta|455|489|doi:10.1016/j.ica.2016.07.015

research product

CCDC 1477139: Experimental Crystal Structure Determination

Related Article: R.Bertani, M.Mozzon, P.Sgarbossa, S.Tamburini, M.Casarin, G.Mangione, G.Casella, A.Venzo, S.Rizzato, A.Albinati|2017|Inorg.Chim.Acta|455|489|doi:10.1016/j.ica.2016.07.015

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