Structural, electronic and magnetic properties of some early vs late transition dimetallaborane clusters – A theoretical investigation
| Autor: | Kandasamy Bharathi, Lalshab Beerma, Chinnasamy Santhi, Jean-François Halet, Bellie Sundaram Krishnamoorthy |
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| Přispěvatelé: | Department of Chemistry, VIVEKANANDHA COLLEGE OF ARTS AND SCIENCES FOR WOMEN (VICAS), Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), The authors acknowledge the Indo-French Centre for Promotion of Advanced Research (IFCPAR) (Project No. 4405-1) for generous financial support. Dr. B. Le Guennic (Rennes) is thanked for helpful discussions., Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS) |
| Rok vydání: | 2015 |
| Předmět: |
Hydrogen
Metallaborane complexes 010405 organic chemistry Chemistry Chemical shift Organic Chemistry Analytical chemistry chemistry.chemical_element [CHIM.MATE]Chemical Sciences/Material chemistry Nuclear magnetic resonance spectroscopy 010402 general chemistry 01 natural sciences Biochemistry 0104 chemical sciences Inorganic Chemistry NMR spectroscopy Transition metal Chemical physics Density functional theory Materials Chemistry [CHIM]Chemical Sciences Physical and Theoretical Chemistry Cluster compounds Stoichiometry |
| Zdroj: | Journal of Organometallic Chemistry Journal of Organometallic Chemistry, Elsevier, 2015, 792, pp.220-228. ⟨10.1016/j.jorganchem.2015.05.057⟩ Journal of Organometallic Chemistry, 2015, 792, pp.220-228. ⟨10.1016/j.jorganchem.2015.05.057⟩ |
| ISSN: | 0022-328X |
| DOI: | 10.1016/j.jorganchem.2015.05.057 |
| Popis: | International audience; The strength of DFT methods in analyzing the electronic and magnetic properties of a series of dimetallaboranes of varied stoichiometry and architectural core, namely M2B3, M2B4 and M2B5 with both early- and late-transition metals is demonstrated. In particular, the observed 1H and 11B chemical shifts of most of the studied compounds are reproduced with a good accuracy of a few ppm at the DFT-GIAO BP86/TZ2P/SC level for the compounds with first-row transition metal elements and at the B3LYP/TZ2P/SO level for those with second- and third-row transition metal elements. This allows structural applications in elucidating the number and the location of bridging hydrogen atoms in experimentally poorly characterized metallaboranes such as (Cp*Cr)2B4H8 |
| Databáze: | OpenAIRE |
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