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Electronic structure of the [Ni(Salen)] complex studied by core-level spectroscopies

Svirskiy, Gleb I. ; Generalov, Alexander V. LU ; Vinogradov, Nikolay A. LU orcid ; Brykalova, Xenia O. ; Vereshchagin, Anatoly V. ; Levin, Oleg V. ; Lyalin, Andrey G. ; Preobrajenski, Alexei B. LU and Vinogradov, Alexander S. (2021) In Physical Chemistry Chemical Physics 23(18). p.11015-11027
Abstract

The nature and structure of occupied and empty valence electronic states (molecular orbitals, MOs) of the [Ni(Salen)] molecular complex (NiO2N2C16H14) have been studied by X-ray photoemission and absorption spectroscopy combined with density functional theory (DFT) calculations. As a result, the composition of the high-lying occupied and low-lying unoccupied electronic states has been identified. In particular, the highest occupied molecular orbital (HOMO) of the complex is found to be predominantly located on the phenyl rings of the salen ligand, while the states associated with the occupied Ni 3d-derived molecular orbitals (MOs) are at higher binding energies. The lowest unoccupied molecular orbital (LUMO) is also located on the salen... (More)

The nature and structure of occupied and empty valence electronic states (molecular orbitals, MOs) of the [Ni(Salen)] molecular complex (NiO2N2C16H14) have been studied by X-ray photoemission and absorption spectroscopy combined with density functional theory (DFT) calculations. As a result, the composition of the high-lying occupied and low-lying unoccupied electronic states has been identified. In particular, the highest occupied molecular orbital (HOMO) of the complex is found to be predominantly located on the phenyl rings of the salen ligand, while the states associated with the occupied Ni 3d-derived molecular orbitals (MOs) are at higher binding energies. The lowest unoccupied molecular orbital (LUMO) is also located on the salen ligand and is formed by the 2pπ orbitals of carbon atoms in phenyl groups of the salen macrocycle. The unoccupied MOs above the LUMO reflect σ- and π-bonding between Ni and its nearest neighbours. All valence states have highly mixed character. The specific nature of the unoccupied Ni 3d-derived σ-MO is a consequence of donor-acceptor chemical bonding in [Ni(Salen)]. This journal is

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author
; ; ; ; ; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Chemistry Chemical Physics
volume
23
issue
18
pages
13 pages
publisher
Royal Society of Chemistry
external identifiers
  • pmid:33942044
  • scopus:85106059624
ISSN
1463-9076
DOI
10.1039/d1cp00511a
language
English
LU publication?
yes
id
74fabdfb-6ea5-4db0-942d-e780bee63dea
date added to LUP
2021-06-02 16:26:59
date last changed
2025-01-13 08:59:05
@article{74fabdfb-6ea5-4db0-942d-e780bee63dea,
  abstract     = {{<p>The nature and structure of occupied and empty valence electronic states (molecular orbitals, MOs) of the [Ni(Salen)] molecular complex (NiO2N2C16H14) have been studied by X-ray photoemission and absorption spectroscopy combined with density functional theory (DFT) calculations. As a result, the composition of the high-lying occupied and low-lying unoccupied electronic states has been identified. In particular, the highest occupied molecular orbital (HOMO) of the complex is found to be predominantly located on the phenyl rings of the salen ligand, while the states associated with the occupied Ni 3d-derived molecular orbitals (MOs) are at higher binding energies. The lowest unoccupied molecular orbital (LUMO) is also located on the salen ligand and is formed by the 2pπ orbitals of carbon atoms in phenyl groups of the salen macrocycle. The unoccupied MOs above the LUMO reflect σ- and π-bonding between Ni and its nearest neighbours. All valence states have highly mixed character. The specific nature of the unoccupied Ni 3d-derived σ-MO is a consequence of donor-acceptor chemical bonding in [Ni(Salen)]. This journal is </p>}},
  author       = {{Svirskiy, Gleb I. and Generalov, Alexander V. and Vinogradov, Nikolay A. and Brykalova, Xenia O. and Vereshchagin, Anatoly V. and Levin, Oleg V. and Lyalin, Andrey G. and Preobrajenski, Alexei B. and Vinogradov, Alexander S.}},
  issn         = {{1463-9076}},
  language     = {{eng}},
  month        = {{05}},
  number       = {{18}},
  pages        = {{11015--11027}},
  publisher    = {{Royal Society of Chemistry}},
  series       = {{Physical Chemistry Chemical Physics}},
  title        = {{Electronic structure of the [Ni(Salen)] complex studied by core-level spectroscopies}},
  url          = {{http://dx.doi.org/10.1039/d1cp00511a}},
  doi          = {{10.1039/d1cp00511a}},
  volume       = {{23}},
  year         = {{2021}},
}