Three-centre electron sharing indices (3c-ESIs) as a tool to differentiate among (an)agostic interactions and hydrogen bonds in transition metal complexes. Issue 48 (6th December 2022)

• Record Type: Journal Article
• Authors: García-Rodeja, Yago; Feixas, Ferran; Matito, Eduard; Solà, Miquel
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 48(2022)
• Page Start: 29333
• Page End: 29337
• Publication Date: 2022-12-06
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp05221k
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The agostic bond plays an important role in chemistry. Here we propose the use of three-centre electron sharing indices to classify M⋯H–X (X = C, N) interactions among agostic, anagostic, and hydrogen bonds. Abstract : The agostic bond plays an important role in chemistry, not only in transition metal chemistry but also in main group chemistry. In some complexes with M⋯H–X (X = C, N) interactions, differentiation among agostic, anagostic, and hydrogen bonds is challenging. Here we propose the use of three-centre electron sharing indices to classify M⋯H–X (X = C, N) interactions.