Unknown

Dataset Information

0

Site-Selective Orbital Interactions in an Ultrathin Iron-Carbene Photosensitizer Film.


ABSTRACT: We present the first experimental study of the frontier orbitals in an ultrathin film of the novel hexa-carbene photosensitizer [Fe(btz)3]3+, where btz is 3,3'-dimethyl-1,1'-bis(p-tolyl)-4,4'-bis(1,2,3-triazol-5-ylidene). Resonant photoelectron spectroscopy (RPES) was used to probe the electronic structure of films where the molecular and oxidative integrities had been confirmed with optical and X-ray spectroscopies. In combination with density functional theory calculations, RPES measurements provided direct and site-selective information about localization and interactions of occupied and unoccupied molecular orbitals. Fe 2p, N 1s, and C 1s measurements selectively probed the metal, carbene, and side-group contributions revealing strong metal-ligand orbital mixing of the frontier orbitals. This helps explain the remarkable photophysical properties of iron-carbenes in terms of unconventional electronic structure properties and favorable metal-ligand bonding interactions-important for the continued development of these type of complexes toward light-harvesting and light-emitting applications.

SUBMITTER: Temperton RH 

PROVIDER: S-EPMC7307919 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature

altmetric image

Publications

Site-Selective Orbital Interactions in an Ultrathin Iron-Carbene Photosensitizer Film.

Temperton Robert H RH   Rosemann Nils W NW   Guo Meiyuan M   Johansson Niclas N   Fredin Lisa A LA   Prakash Om O   Wärnmark Kenneth K   Handrup Karsten K   Uhlig Jens J   Schnadt Joachim J   Persson Petter P  

The journal of physical chemistry. A 20200218 8


We present the first experimental study of the frontier orbitals in an ultrathin film of the novel hexa-carbene photosensitizer [Fe(btz)<sub>3</sub>]<sup>3+</sup>, where btz is 3,3'-dimethyl-1,1'-bis(<i>p</i>-tolyl)-4,4'-bis(1,2,3-triazol-5-ylidene). Resonant photoelectron spectroscopy (RPES) was used to probe the electronic structure of films where the molecular and oxidative integrities had been confirmed with optical and X-ray spectroscopies. In combination with density functional theory calc  ...[more]

Similar Datasets

| S-EPMC7581298 | biostudies-literature
| S-EPMC11697312 | biostudies-literature
| S-EPMC7966772 | biostudies-literature
| S-EPMC11032441 | biostudies-literature
| S-EPMC9440066 | biostudies-literature
| S-EPMC7476534 | biostudies-literature
| S-EPMC4632130 | biostudies-literature
| S-EPMC9862606 | biostudies-literature
| S-EPMC6048479 | biostudies-literature
| S-EPMC9321544 | biostudies-literature