Three-centre electron sharing indices (3c-ESI) as a tool to differentiate among (an)agostic interactions and hydrogen bonds in transition metal complexes

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García-Rodeja, Yago
orcId Feixas Geronès, Ferran​ researcherId Feixas Geronès, Ferran​ scopusId Feixas Geronès, Ferran​ ​
Feixas Geronès, Ferran
orcId Matito i Gras, Eduard​ researcherId Matito i Gras, Eduard​ scopusId Matito i Gras, Eduard​ ​
Matito i Gras, Eduard
orcId Solà i Puig, Miquel​ researcherId Solà i Puig, Miquel​ scopusId Solà i Puig, Miquel​ ​
Solà i Puig, Miquel
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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 between agostic, anagostic, and hydrogen bond is challenging. Here we propose the use of three-centre electron sharing indices to classify M···H-X (X = C, N) interactions ​
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