Donor→acceptor coordination interactions in 1,3-bis(NHC)triazenyl Cations : An electronic structure analysis
© 2019 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 40(2019), 25 vom: 30. Sept., Seite 2207-2215 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2019
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article carbene ligands computational chemistry donor-acceptor systems electronic structure nitrogen |
| Zusammenfassung: | © 2019 Wiley Periodicals, Inc. Donor→acceptor coordination interactions (L → N) between ligands and nitrogen center as in L → N⊕ ← L were reported in the recent past. This article describes the possibility of L → N coordination interactions in triazenyl cation species L → N3 ⊕ ← L. A few 1,3-bis(NHC)triazenyl cation species were experimentally known, the electronic structure analysis reported in this work reveals the presence of L → N (donor→acceptor) interactions in these species. Molecular orbital analysis, NBO charge analysis, energy decomposition analysis, and so forth, confirm the possibility of L → N coordination bond character. Ten molecules with the general formula L → N3 ⊕ ← L have been designed carrying L → N3 ⊕ ← L interactions. © 2019 Wiley Periodicals, Inc |
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| Beschreibung: | Date Revised 23.09.2019 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.25872 |