Matches in SemOpenAlex for { <https://semopenalex.org/work/W4308974308> ?p ?o ?g. }
Showing items 1 to 73 of
73
with 100 items per page.
- W4308974308 abstract "Tetra-coordinated iron(II) porphyrins are observed in triplet (intermediate spin, IS) ground state with low-lying quintet (high spin, HS) and singlet (low spin, LS) excited states. It is well known in the literature that the $d_{Fe-N}$ bond distances are dependent on the spin state such that the $d_{Fe-N}$ distances are larger for HS compared to the LS/IS states. This implies the existence of strong magneto-structural correlations. We address here whether it is possible to obtain the spin-state information of a molecular systems by exploiting the magneto-structural correlations i.e., probing the ground-state vibrational and structural properties, can we determine the spin state of a molecular systems? To answer this, we have studied a series of tetra-coordinated ion (II) porphyrins with various substitutions at the peripheral macrocyclic rings applying first-principles calculations. The spin-state dependent nature of the chemical bonds and spin polarization on the N-atoms plays a crucial role in the vibrational dynamics of the central Fe-atom. Theoretical nuclear resonance vibrational spectroscopy (NRVS) is adopted to investigate the vibrational dynamics and the Fe-atom associated spectral peaks and their spin-dependent features. We find that NRVS studies along with iron pre-K-edge X-ray absorption analysis convincingly provide the information on the spin state, which could be utilized to establish a new methodology to identify the spin states without adopting any magnetic probes." @default.
- W4308974308 created "2022-11-20" @default.
- W4308974308 creator A5053615668 @default.
- W4308974308 creator A5064027642 @default.
- W4308974308 creator A5079422222 @default.
- W4308974308 creator A5085395772 @default.
- W4308974308 date "2022-11-14" @default.
- W4308974308 modified "2023-09-27" @default.
- W4308974308 title "Probing the Spin States of Tetra-coordinated Iron(II) Porphyrins by their Vibrational and Pre K-edge X-Ray Absorption Spectra" @default.
- W4308974308 doi "https://doi.org/10.26434/chemrxiv-2022-76f2f-v2" @default.
- W4308974308 hasPublicationYear "2022" @default.
- W4308974308 type Work @default.
- W4308974308 citedByCount "0" @default.
- W4308974308 crossrefType "posted-content" @default.
- W4308974308 hasAuthorship W4308974308A5053615668 @default.
- W4308974308 hasAuthorship W4308974308A5064027642 @default.
- W4308974308 hasAuthorship W4308974308A5079422222 @default.
- W4308974308 hasAuthorship W4308974308A5085395772 @default.
- W4308974308 hasBestOaLocation W43089743081 @default.
- W4308974308 hasConcept C121332964 @default.
- W4308974308 hasConcept C147120987 @default.
- W4308974308 hasConcept C149635348 @default.
- W4308974308 hasConcept C179104552 @default.
- W4308974308 hasConcept C181500209 @default.
- W4308974308 hasConcept C184779094 @default.
- W4308974308 hasConcept C185592680 @default.
- W4308974308 hasConcept C21690051 @default.
- W4308974308 hasConcept C33062035 @default.
- W4308974308 hasConcept C35325081 @default.
- W4308974308 hasConcept C41008148 @default.
- W4308974308 hasConcept C42704618 @default.
- W4308974308 hasConcept C58312451 @default.
- W4308974308 hasConcept C62520636 @default.
- W4308974308 hasConcept C69523127 @default.
- W4308974308 hasConcept C76766466 @default.
- W4308974308 hasConcept C8010536 @default.
- W4308974308 hasConcept C97355855 @default.
- W4308974308 hasConceptScore W4308974308C121332964 @default.
- W4308974308 hasConceptScore W4308974308C147120987 @default.
- W4308974308 hasConceptScore W4308974308C149635348 @default.
- W4308974308 hasConceptScore W4308974308C179104552 @default.
- W4308974308 hasConceptScore W4308974308C181500209 @default.
- W4308974308 hasConceptScore W4308974308C184779094 @default.
- W4308974308 hasConceptScore W4308974308C185592680 @default.
- W4308974308 hasConceptScore W4308974308C21690051 @default.
- W4308974308 hasConceptScore W4308974308C33062035 @default.
- W4308974308 hasConceptScore W4308974308C35325081 @default.
- W4308974308 hasConceptScore W4308974308C41008148 @default.
- W4308974308 hasConceptScore W4308974308C42704618 @default.
- W4308974308 hasConceptScore W4308974308C58312451 @default.
- W4308974308 hasConceptScore W4308974308C62520636 @default.
- W4308974308 hasConceptScore W4308974308C69523127 @default.
- W4308974308 hasConceptScore W4308974308C76766466 @default.
- W4308974308 hasConceptScore W4308974308C8010536 @default.
- W4308974308 hasConceptScore W4308974308C97355855 @default.
- W4308974308 hasFunder F4320320719 @default.
- W4308974308 hasFunder F4320334771 @default.
- W4308974308 hasLocation W43089743081 @default.
- W4308974308 hasOpenAccess W4308974308 @default.
- W4308974308 hasPrimaryLocation W43089743081 @default.
- W4308974308 hasRelatedWork W1585288819 @default.
- W4308974308 hasRelatedWork W1679152349 @default.
- W4308974308 hasRelatedWork W2030868645 @default.
- W4308974308 hasRelatedWork W2048675507 @default.
- W4308974308 hasRelatedWork W2050208478 @default.
- W4308974308 hasRelatedWork W2061972965 @default.
- W4308974308 hasRelatedWork W2068004237 @default.
- W4308974308 hasRelatedWork W2077437372 @default.
- W4308974308 hasRelatedWork W3206116822 @default.
- W4308974308 hasRelatedWork W4284966502 @default.
- W4308974308 isParatext "false" @default.
- W4308974308 isRetracted "false" @default.
- W4308974308 workType "article" @default.