FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4386530313> ?p ?o ?g. }

• W4386530313 abstract "It has been observed in literature that the stability of tyrosinase-mimicked μ-η2 :η2 -peroxo-dicopper(II) (P) can be perturbed in presence of counter-anions (CAs) such as PhCO2- , CF3 SO3- , TsO- and SbF6- . In this work, we unravel computational indicators using density functional theory to screen and study the stability of P in experimentally-reported cases. These indicators are Gibbs energies, geometrical parameters such as distances and angles, independent gradient model based on Hirshfeld partition (IGMH) generated data, orbitals' overlap, and distortion-interaction (DI) energies. Our DFT computed Gibbs energies indicate that P is stable in case of PhCO2- and TsO- . CF3 SO3- allows P and its isoelectronic species bis-μ-oxo-dicopper (O) to coexist. SbF6- shows that O is in excess. Our indicators reveal that the stability of P in case of PhCO2- and TsO- is due to the better placing of P and its CA, thus leading to better interactions and overlap of orbitals. Other indicator displays that the plane of Cu2 O2 core in P is more bend in PhCO2- and TsO- cases as compared to the plane in the other two cases. In addition, the IGMH-based indicator displays higher values in the case of PhCO2- and TsO- than the other CAs." @default.
• W4386530313 created "2023-09-09" @default.
• W4386530313 creator A5021247800 @default.
• W4386530313 creator A5087846577 @default.
• W4386530313 date "2023-09-18" @default.
• W4386530313 modified "2023-09-26" @default.
• W4386530313 title "Counter‐Anions Rendered Weak‐Interactions Perturb the Stability of Tyrosinase‐Mimicked Peroxo‐Dicopper(II) Active Site: Unraveling Computational Indicators" @default.
• W4386530313 cites W1966914684 @default.
• W4386530313 cites W1979851304 @default.
• W4386530313 cites W1984614201 @default.
• W4386530313 cites W1985112446 @default.
• W4386530313 cites W1988091937 @default.
• W4386530313 cites W2000291296 @default.
• W4386530313 cites W2004308178 @default.
• W4386530313 cites W2006231539 @default.
• W4386530313 cites W2016800344 @default.
• W4386530313 cites W2023271753 @default.
• W4386530313 cites W2024811628 @default.
• W4386530313 cites W2026594509 @default.
• W4386530313 cites W2029667189 @default.
• W4386530313 cites W2054418540 @default.
• W4386530313 cites W2085341294 @default.
• W4386530313 cites W2086957099 @default.
• W4386530313 cites W2092157292 @default.
• W4386530313 cites W2096747776 @default.
• W4386530313 cites W2132525235 @default.
• W4386530313 cites W2157794635 @default.
• W4386530313 cites W2164326842 @default.
• W4386530313 cites W2185786091 @default.
• W4386530313 cites W2313035794 @default.
• W4386530313 cites W2334435030 @default.
• W4386530313 cites W2550850403 @default.
• W4386530313 cites W2551960650 @default.
• W4386530313 cites W2588627989 @default.
• W4386530313 cites W2692515715 @default.
• W4386530313 cites W2736178248 @default.
• W4386530313 cites W2755845202 @default.
• W4386530313 cites W3206988423 @default.
• W4386530313 cites W4210370823 @default.
• W4386530313 cites W4229369637 @default.
• W4386530313 cites W4245941895 @default.
• W4386530313 cites W4252380104 @default.
• W4386530313 cites W4293821089 @default.
• W4386530313 cites W4296349593 @default.
• W4386530313 doi "https://doi.org/10.1002/asia.202300688" @default.
• W4386530313 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37679940" @default.
• W4386530313 hasPublicationYear "2023" @default.
• W4386530313 type Work @default.
• W4386530313 citedByCount "0" @default.
• W4386530313 crossrefType "journal-article" @default.
• W4386530313 hasAuthorship W4386530313A5021247800 @default.
• W4386530313 hasAuthorship W4386530313A5087846577 @default.
• W4386530313 hasConcept C112972136 @default.
• W4386530313 hasConcept C114614502 @default.
• W4386530313 hasConcept C119857082 @default.
• W4386530313 hasConcept C121332964 @default.
• W4386530313 hasConcept C147120987 @default.
• W4386530313 hasConcept C147597530 @default.
• W4386530313 hasConcept C152365726 @default.
• W4386530313 hasConcept C17825722 @default.
• W4386530313 hasConcept C178790620 @default.
• W4386530313 hasConcept C185592680 @default.
• W4386530313 hasConcept C186399102 @default.
• W4386530313 hasConcept C189394030 @default.
• W4386530313 hasConcept C2524010 @default.
• W4386530313 hasConcept C33923547 @default.
• W4386530313 hasConcept C41008148 @default.
• W4386530313 hasConcept C41999313 @default.
• W4386530313 hasConcept C42812 @default.
• W4386530313 hasConcept C62520636 @default.
• W4386530313 hasConcept C8010536 @default.
• W4386530313 hasConceptScore W4386530313C112972136 @default.
• W4386530313 hasConceptScore W4386530313C114614502 @default.
• W4386530313 hasConceptScore W4386530313C119857082 @default.
• W4386530313 hasConceptScore W4386530313C121332964 @default.
• W4386530313 hasConceptScore W4386530313C147120987 @default.
• W4386530313 hasConceptScore W4386530313C147597530 @default.
• W4386530313 hasConceptScore W4386530313C152365726 @default.
• W4386530313 hasConceptScore W4386530313C17825722 @default.
• W4386530313 hasConceptScore W4386530313C178790620 @default.
• W4386530313 hasConceptScore W4386530313C185592680 @default.
• W4386530313 hasConceptScore W4386530313C186399102 @default.
• W4386530313 hasConceptScore W4386530313C189394030 @default.
• W4386530313 hasConceptScore W4386530313C2524010 @default.
• W4386530313 hasConceptScore W4386530313C33923547 @default.
• W4386530313 hasConceptScore W4386530313C41008148 @default.
• W4386530313 hasConceptScore W4386530313C41999313 @default.
• W4386530313 hasConceptScore W4386530313C42812 @default.
• W4386530313 hasConceptScore W4386530313C62520636 @default.
• W4386530313 hasConceptScore W4386530313C8010536 @default.
• W4386530313 hasFunder F4320334771 @default.
• W4386530313 hasLocation W43865303131 @default.
• W4386530313 hasLocation W43865303132 @default.
• W4386530313 hasOpenAccess W4386530313 @default.
• W4386530313 hasPrimaryLocation W43865303131 @default.
• W4386530313 hasRelatedWork W1976324478 @default.
• W4386530313 hasRelatedWork W1995155893 @default.
• W4386530313 hasRelatedWork W2004930021 @default.
• W4386530313 hasRelatedWork W2005270180 @default.
• W4386530313 hasRelatedWork W2008418943 @default.

• next