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Quanteninterferenz in gemischtvalenten Komplexen: Modifikation elektronischer Kopplung durch Substituenteneffekte

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Quanteninterferenz in gemischtvalenten Komplexen: Modifikation elektronischer Kopplung durch Substituenteneffekte. / Harrison, Daniel P.; Grotjahn, Robin; Naher, Masnun et al.
In: Angewandte Chemie, Vol. 134, No. 45, e202211000, 07.11.2022.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Harrison, DP, Grotjahn, R, Naher, M, Ghazvini, SMBH, Mazzucato, DM, Korb, M, Moggach, SA, Lambert, C, Kaupp, M & Low, PJ 2022, 'Quanteninterferenz in gemischtvalenten Komplexen: Modifikation elektronischer Kopplung durch Substituenteneffekte', Angewandte Chemie, vol. 134, no. 45, e202211000. https://doi.org/10.1002/ange.202211000

APA

Harrison, D. P., Grotjahn, R., Naher, M., Ghazvini, S. M. B. H., Mazzucato, D. M., Korb, M., Moggach, S. A., Lambert, C., Kaupp, M., & Low, P. J. (2022). Quanteninterferenz in gemischtvalenten Komplexen: Modifikation elektronischer Kopplung durch Substituenteneffekte. Angewandte Chemie, 134(45), Article e202211000. https://doi.org/10.1002/ange.202211000

Vancouver

Harrison DP, Grotjahn R, Naher M, Ghazvini SMBH, Mazzucato DM, Korb M et al. Quanteninterferenz in gemischtvalenten Komplexen: Modifikation elektronischer Kopplung durch Substituenteneffekte. Angewandte Chemie. 2022 Nov 7;134(45):e202211000. doi: 10.1002/ange.202211000

Author

Harrison, Daniel P. ; Grotjahn, Robin ; Naher, Masnun et al. / Quanteninterferenz in gemischtvalenten Komplexen : Modifikation elektronischer Kopplung durch Substituenteneffekte. In: Angewandte Chemie. 2022 ; Vol. 134, No. 45.

Bibtex

@article{38f58d92325e4d0cb76448fd53a178e8,
title = "Quanteninterferenz in gemischtvalenten Komplexen: Modifikation elektronischer Kopplung durch Substituenteneffekte",
abstract = "Whilst 2- or 5-OMe groups on the bridging phenylene ring in [{Cp*(dppe)RuCΞC} 2 (μ-1,3-C 6 H 4 )] + have little influence on the electronic structure of this weakly coupled mixed valence complex, a 4-OMe substituent enhances ground state electron delocalization, and increases the intensity of the IVCT transition. Vibrational frequency and TDDFT calculations (LH20t-D3(BJ), def2-SVP, COSMO (CH 2 Cl 2 )) on ([{Cp*(dppe)RuCΞC} 2 (μ-1,3-C ­6 ­H 3 -n-OMe)] + (n = 2, 4, 5) models are in excellent agreement with the experimental results. The stronger ground state coupling is attributed to the change in composition of the b-HOSO brought about by the 4-OMe group, which is ortho or para to each of the metal fragments. The intensity of the IVCT transition increases with the greater overlap of the β-HOSO and β-LUSO, whilst the relative phases of the β-HOSO and β-LUSO in the 4-OMe substituted complex are consistent with predictions of constructive quantum interference from molecular circuit rules.",
keywords = "Mixed valence complexes, Molecular Electronics, Density Functional Theory, spectroelectrochemistry, quantum interference",
author = "Harrison, {Daniel P.} and Robin Grotjahn and Masnun Naher and Ghazvini, {Seyed M. B. H.} and Mazzucato, {Daniel M.} and Marcus Korb and Moggach, {Stephen A.} and Colin Lambert and Martin Kaupp and Low, {Paul J.}",
year = "2022",
month = nov,
day = "7",
doi = "10.1002/ange.202211000",
language = "English",
volume = "134",
journal = "Angewandte Chemie",
issn = "0044-8249",
publisher = "John Wiley & Sons, Ltd",
number = "45",

}

RIS

TY - JOUR

T1 - Quanteninterferenz in gemischtvalenten Komplexen

T2 - Modifikation elektronischer Kopplung durch Substituenteneffekte

AU - Harrison, Daniel P.

AU - Grotjahn, Robin

AU - Naher, Masnun

AU - Ghazvini, Seyed M. B. H.

AU - Mazzucato, Daniel M.

AU - Korb, Marcus

AU - Moggach, Stephen A.

AU - Lambert, Colin

AU - Kaupp, Martin

AU - Low, Paul J.

PY - 2022/11/7

Y1 - 2022/11/7

N2 - Whilst 2- or 5-OMe groups on the bridging phenylene ring in [{Cp*(dppe)RuCΞC} 2 (μ-1,3-C 6 H 4 )] + have little influence on the electronic structure of this weakly coupled mixed valence complex, a 4-OMe substituent enhances ground state electron delocalization, and increases the intensity of the IVCT transition. Vibrational frequency and TDDFT calculations (LH20t-D3(BJ), def2-SVP, COSMO (CH 2 Cl 2 )) on ([{Cp*(dppe)RuCΞC} 2 (μ-1,3-C ­6 ­H 3 -n-OMe)] + (n = 2, 4, 5) models are in excellent agreement with the experimental results. The stronger ground state coupling is attributed to the change in composition of the b-HOSO brought about by the 4-OMe group, which is ortho or para to each of the metal fragments. The intensity of the IVCT transition increases with the greater overlap of the β-HOSO and β-LUSO, whilst the relative phases of the β-HOSO and β-LUSO in the 4-OMe substituted complex are consistent with predictions of constructive quantum interference from molecular circuit rules.

AB - Whilst 2- or 5-OMe groups on the bridging phenylene ring in [{Cp*(dppe)RuCΞC} 2 (μ-1,3-C 6 H 4 )] + have little influence on the electronic structure of this weakly coupled mixed valence complex, a 4-OMe substituent enhances ground state electron delocalization, and increases the intensity of the IVCT transition. Vibrational frequency and TDDFT calculations (LH20t-D3(BJ), def2-SVP, COSMO (CH 2 Cl 2 )) on ([{Cp*(dppe)RuCΞC} 2 (μ-1,3-C ­6 ­H 3 -n-OMe)] + (n = 2, 4, 5) models are in excellent agreement with the experimental results. The stronger ground state coupling is attributed to the change in composition of the b-HOSO brought about by the 4-OMe group, which is ortho or para to each of the metal fragments. The intensity of the IVCT transition increases with the greater overlap of the β-HOSO and β-LUSO, whilst the relative phases of the β-HOSO and β-LUSO in the 4-OMe substituted complex are consistent with predictions of constructive quantum interference from molecular circuit rules.

KW - Mixed valence complexes

KW - Molecular Electronics

KW - Density Functional Theory

KW - spectroelectrochemistry

KW - quantum interference

U2 - 10.1002/ange.202211000

DO - 10.1002/ange.202211000

M3 - Journal article

VL - 134

JO - Angewandte Chemie

JF - Angewandte Chemie

SN - 0044-8249

IS - 45

M1 - e202211000

ER -