DUGiDocsThree-centre electron sharing indices (3c-ESI) as a tool to differentiate among (an)agostic interactions and hydrogen bonds in transition metal complexes
dc.contributor.author
dc.date.accessioned
2022-12-16T08:21:21Z
dc.date.available
2022-12-16T08:21:21Z
dc.date.issued
2022-12-14
dc.identifier.issn
1463-9076
dc.identifier.uri
dc.description.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 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
dc.description.sponsorship
The authors are grateful to the Spanish Ministerio de Ciencia e
Innovación (projects PID2020-113711GB-I00, PGC2018-
098212-B-C21, PGC2018098212-B-C22, and María Zambrano
contract to Y. G.-R.) and Generalitat de Catalunya (project
2017SGR39)
dc.format.extent
5 p.
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry (RSC)
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Versió postprint del document publicat a: https://doi.org/10.1039/D2CP05221K
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© Physical Chemistry Chemical Physics, 2022, vol. 24, núm. 48, p. 29333-29337
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Articles publicats (D-Q)
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Tots els drets reservats
dc.source
García-Rodeja, Yago Feixas Geronès, Ferran Matito i Gras, Eduard Solà i Puig, Miquel 2022 Three-centre electron sharing indices (3c-ESI) as a tool to differentiate among (an)agostic interactions and hydrogen bonds in transition metal complexes. Physical Chemistry Chemical Physics 24 48 29333 29337
dc.title
Three-centre electron sharing indices (3c-ESI) as a tool to differentiate among (an)agostic interactions and hydrogen bonds in transition metal complexes
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.embargo.lift
2023-12-14T00:00:00Z
dc.embargo.terms
2023-12-14T00:00:00Z
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2023-12-14
dc.relation.projectID
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-113711GB-I00/ES/DISEÑO Y SINTESIS DE FULLERENOS PARA LA CONSTRUCCION DE CELDAS SOLARES HIBRIDAS DE PEROVSKITA Y FULERENOS D ALTO RENDIMIENTO. UN ENFOQUE EXPERIMENTAL Y COMPUTACIONAL SINERGICO/
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-098212-B-C22/ES/DESCOMPOSICION EN EL ESPACIO REAL DE PROPIEDADES OPTICAS NO LINEALES PARA EL DISEÑO RACIONAL DE MATERIALES OPTOELECTRONICOS/
dc.type.version
info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
035858
dc.contributor.funder
dc.type.peerreviewed
peer-reviewed
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dc.relation.ProjectAcronym
dc.identifier.eissn
1463-9084