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
AuthorsMichalski, M., Gordon, A.J. and Berski, S.
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+
O− and N−O+, owing to a very small population (< 0.60e) of the bonding basin V(N,O), localised in the ELF field for the N-O region. The importance of electron correlation effects for the description of the N-O bonding has been observed in the CASSCF calculations. The orbital description (Wiberg, NBO) differs from topological characterisation, indicating a single N-O bond.

KeywordsN-O; Chemical bond; Single bond; ELF; Topology
Year2019
JournalStuctural Chemistry
Journal citation30, pp. 2181-2189
PublisherSpringer
ISSN1040-0400
1572-9001
Digital Object Identifier (DOI)https://doi.org/10.1007/s11224-019-01407-9
Official URLhttps://link.springer.com/article/10.1007/s11224-019-01407-9
Publication dates
Online20 Aug 2019
PrintDec 2019
Publication process dates
Accepted25 Jul 2019
Deposited04 Jan 2024
Publisher's version
License
File Access Level
Open
Output statusPublished
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