Supporting Information: Theoretical Prediction of the Electronic Properties of Bidentate Ligands (HEP2) and Synthesis of Bis(N‑heterocyclic carbene) Silver and Palladium Complexes
IR, 1H, and 13C{1H} NMR spectra of compounds, crystal data and structure refinement crystallographic details, selected structural parameters, structures of 1a and 1b, and selected optimized structures from DFT calculations and selected calculated properties
| Authors: | , , , |
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| Format: | conjunto de datos |
| Publication Date: | 2025 |
| Country: | España |
| Institution: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repository: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/404848 |
| Online Access: | http://hdl.handle.net/10261/404848 |
| Access Level: | Open access |
| Keyword: | Three precursor compounds Mononuclear tetracarbene species Experimental chemical shifts Density functional theory Carbene carbon atom Heterocyclic carbene Characterized using ir Carbene ligand coordinates Carbene ligand adopts C fashion C chemical shift Theoretical approach based Methyl Ethyl Carboxyethyl Also structurally characterized Electronic huynh parameter Dft approach demonstrates Structurally characterized Bidentate ligand Theoretical prediction Electronic properties Hep2 parameter Strong correlations Ray crystallography Palladium acetate Exhibited reactivity Crystal x Bridging μ |
| Summary: | IR, 1H, and 13C{1H} NMR spectra of compounds, crystal data and structure refinement crystallographic details, selected structural parameters, structures of 1a and 1b, and selected optimized structures from DFT calculations and selected calculated properties |
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