Synthesis of radiaannulene oligomers to model the elusive carbon allotrope 6,6,12-graphyne

Autor: Martin Drøhse Kilde, Adrian H. Murray, Cecilie Lindholm Andersen, Freja Eilsø Storm, Katrin Schmidt, Anders Kadziola, Kurt V. Mikkelsen, Frank Hampel, Ole Hammerich, Rik R. Tykwinski, Mogens Brøndsted Nielsen

Publikováno v: Nature Communications, Vol 10, Iss 1, Pp 1-9 (2019)

6,6,12-graphyne is an intriguing synthetic allotrope of carbon that is predicted to have unique electronic properties but has not been successfully synthesized. Here, the authors prepare a series of radiaannulene oligomers that can be regarded as lar

Externí odkaz: https://doaj.org/article/692d0972c3a646db833e134adb200408

Computational construction of the electronic Hamiltonian for photoinduced electron transfer and Redfield propagation

Autor: Thorsten Hansen, Maria Harris Rasmussen, Kurt V. Mikkelsen, Freja Eilsø Storm

Publikováno v: Physical Chemistry Chemical Physics. 21:17366-17377

The construction of open-system diabatic Hamiltonians relevant for investigation of electron transfer processes is a computational challenge. In this paper, we present how the full system Hamiltonian, as well as relevant system-bath coupling paramete

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::509049a639bef8400ec6285507d10c6f
https://doi.org/10.1039/c9cp03297e

Subphthalocyanine-radiaannulene scaffold – a multi-electron acceptor and strong chromophore

Autor: Kurt V. Mikkelsen, Cecilie Lindholm Andersen, Thorsten Hansen, Marco Santella, Henriette Lissau, Mogens Brøndsted Nielsen, Ole Hammerich, Freja Eilsø Storm

Publikováno v: Chemical Communications. 54:2763-2766

Two subphthalocyanine (SubPc) units and a perethynylated, alkyne-expanded radiaannulene (RA) were fused together by a four-fold Sonogashira reaction to give a compound exhibiting: (i) four reversible one-electron reductions, the first signalling good

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6c47e49707a777c32423e4c1581a88a5
https://doi.org/10.1039/c8cc00028j

Synthesis of radiaannulene oligomers to model the elusive carbon allotrope 6,6,12-graphyne

Autor: Frank Hampel, Martin Drøhse Kilde, Rik R. Tykwinski, Freja Eilsø Storm, Adrian H. Murray, Katrin Schmidt, Cecilie Lindholm Andersen, Kurt V. Mikkelsen, Anders Kadziola, Mogens Brøndsted Nielsen, Ole Hammerich

Publikováno v: Kilde, M D, Murray, A H, Andersen, C L, Storm, F E, Schmidt, K, Kadziola, A, Mikkelsen, K V, Hampel, F, Hammerich, O, Tykwinski, R R & Nielsen, M B 2019, ' Synthesis of radiaannulene oligomers to model the elusive carbon allotrope 6,6,12-graphyne ', Nature Communications, vol. 10, 3714 . https://doi.org/10.1038/s41467-019-11700-0
Nature Communications, Vol 10, Iss 1, Pp 1-9 (2019)
Nature Communications

Graphyne allotropes of carbon are fascinating materials, and their electronic properties are predicted to rival those of the “wonder material” graphene. One allotrope of graphyne, having rectangular symmetry rather than hexagonal, stands out as p

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2d8a42d338748d3ad92a60720a04f75f
https://curis.ku.dk/ws/files/231974717/s41467_019_11700_0.pdf

Density Functional Theory Investigation on Boron Subphthalocyanine-Ferrocene Dyads

Autor: Maria Harris Rasmussen, Kurt V. Mikkelsen, Andreas Lynge Vishart, Freja Eilsø Storm

Publikováno v: The journal of physical chemistry. A. 122(38)

Twelve dyad structures were investigated using time-dependent density functional theory (TD-DFT). The dyads are all functionalized boron subphthalocyanines (SubPcs), where the SubPc unit acts as an acceptor, and ferrocene was chosen as the donor. Bot

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bd4f9072b3f22256fd822647f894ab12
https://pubmed.ncbi.nlm.nih.gov/30157381