Topological analysis of the electron localisation function (ELF) applied to the electronic structure of oxaziridine: the nature of N-O bond
Journal article
Michalski, M., Gordon, A.J. and Berski, S. 2019. Topological analysis of the electron localisation function (ELF) applied to the electronic structure of oxaziridine: the nature of N-O bond. Stuctural Chemistry. 30, pp. 2181-2189. https://doi.org/10.1007/s11224-019-01407-9
Authors | Michalski, M., Gordon, A.J. and Berski, S. |
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Abstract | Topological analysis of the electron localisation function (ELF), natural bond orbital and Wiberg bond index calculations have been applied to study the electronic structure of the oxaziridine molecule with a special focus on the nitrogen-oxygen bond. The calculations have been performed at the DFT(B3LYP, CAM-B3LYP, ωB97XD, M06-L, M06-2X) and post-Hartree-Fock (CCSD(T) and CASSCF) computational levels with applied aug-cc-pVTZ basis set. Nature of N-O bonding has been characterised by two resonance forms, N+ |
Keywords | N-O; Chemical bond; Single bond; ELF; Topology |
Year | 2019 |
Journal | Stuctural Chemistry |
Journal citation | 30, pp. 2181-2189 |
Publisher | Springer |
ISSN | 1040-0400 |
1572-9001 | |
Digital Object Identifier (DOI) | https://doi.org/10.1007/s11224-019-01407-9 |
Official URL | https://link.springer.com/article/10.1007/s11224-019-01407-9 |
Publication dates | |
Online | 20 Aug 2019 |
Dec 2019 | |
Publication process dates | |
Accepted | 25 Jul 2019 |
Deposited | 04 Jan 2024 |
Publisher's version | License File Access Level Open |
Output status | Published |
References | 1. Ricci A (2008) Amino group chemistry: from synthesis to the life |
https://repository.canterbury.ac.uk/item/96v1v/topological-analysis-of-the-electron-localisation-function-elf-applied-to-the-electronic-structure-of-oxaziridine-the-nature-of-n-o-bond
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