Computational Design of New Hydroborane Fullerene-Based Pincer Ligands
| Autor: | Maryam Anafcheh, Mansour Zahedi |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Fullerene
Chemistry 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Biochemistry Acceptor 0104 chemical sciences Pincer movement Metal Crystallography Transition metal visual_art Electrophile visual_art.visual_art_medium General Materials Science Molecular orbital 0210 nano-technology Natural bond orbital |
| Zdroj: | Journal of Cluster Science. 33:1239-1248 |
| ISSN: | 1572-8862 1040-7278 |
| DOI: | 10.1007/s10876-021-02051-2 |
| Popis: | We have designed new hydroborane fullerene-based pincer ligands of BH-(NCH2PR2)2C60, R = H, CH3, tBu and Ph, and their metal complexes. It is found that the substitution of CH3 and tBu for hydrogens of PH2 in flanking arms of BH-(NCH2PH2)2C60 significantly increases the electrophilicity of the considered fullerene-based pincer ligands. The pincer-ligated metal complexes are obtained by the addition of transition metals to the pincer bites. Based on natural bonding orbital analysis (NBO), stability of the considered complexes can be attributed to competition of electron density from the donor moieties (LP orbitals of phosphorous atoms in flanking arms and LP of transition metals) to the acceptor moieties (the n* orbitals of transition metals and empty orbitals of borons). |
| Databáze: | OpenAIRE |
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