Matches in SemOpenAlex for { <https://semopenalex.org/work/W4310383323> ?p ?o ?g. }
Showing items 1 to 72 of
72
with 100 items per page.
- W4310383323 abstract "Various coordination complexes have been the subject of experimental or theoretical studies in recent decades because of their fascinating photophysical properties. In this work a combined experimental and computational approach applied to investigate the optical properties of monocationic Ir(III) complexes. In result, an interpretative machine learning-based Quantitative Structure-Activity Relationship (QSAR) model was successfully developed, which can reliably predict the emission wavelength of the Ir(III) complexes and provides foundations for theoretical evaluation of the optical properties of Ir(III) complexes. A hypothesis was proposed to mechanistically explain the differences in emission wavelengths between structurally different individual Ir(III) complexes. To the best of our knowledge, this is the first attempt to develop predictive machine learning (QSAR) model for the optical properties of Ir(III) complexes. The efficacy of the developed model was demonstrated by high R2 values for the training and test sets of 0.84 and 0.87, respectively, and by performing the validation using y-scrambling techniques. A notable relationship between the N-N distance in the diimine ligands of the Ir(III) complexes and emission wavelengths was revealed. This combined experimental and computational approach shows a great potential for rational design of new Ir(III) complexes with desired optical properties. Moreover, the developed methodology could be extended to other octahedral transition-metal complexes." @default.
- W4310383323 created "2022-12-10" @default.
- W4310383323 creator A5020056096 @default.
- W4310383323 creator A5020509353 @default.
- W4310383323 creator A5042811544 @default.
- W4310383323 creator A5070900242 @default.
- W4310383323 creator A5071822893 @default.
- W4310383323 creator A5078567166 @default.
- W4310383323 creator A5087381063 @default.
- W4310383323 date "2022-11-30" @default.
- W4310383323 modified "2023-10-14" @default.
- W4310383323 title "Combined Machine Learning, Computational and Experimental Analysis of the Iridium(III) Complexes with Red to Near-IR Emission" @default.
- W4310383323 doi "https://doi.org/10.26434/chemrxiv-2022-d6l8v" @default.
- W4310383323 hasPublicationYear "2022" @default.
- W4310383323 type Work @default.
- W4310383323 citedByCount "0" @default.
- W4310383323 crossrefType "posted-content" @default.
- W4310383323 hasAuthorship W4310383323A5020056096 @default.
- W4310383323 hasAuthorship W4310383323A5020509353 @default.
- W4310383323 hasAuthorship W4310383323A5042811544 @default.
- W4310383323 hasAuthorship W4310383323A5070900242 @default.
- W4310383323 hasAuthorship W4310383323A5071822893 @default.
- W4310383323 hasAuthorship W4310383323A5078567166 @default.
- W4310383323 hasAuthorship W4310383323A5087381063 @default.
- W4310383323 hasBestOaLocation W43103833231 @default.
- W4310383323 hasConcept C147597530 @default.
- W4310383323 hasConcept C161790260 @default.
- W4310383323 hasConcept C164126121 @default.
- W4310383323 hasConcept C171250308 @default.
- W4310383323 hasConcept C178790620 @default.
- W4310383323 hasConcept C185592680 @default.
- W4310383323 hasConcept C192562407 @default.
- W4310383323 hasConcept C2776303508 @default.
- W4310383323 hasConcept C32909587 @default.
- W4310383323 hasConcept C41008148 @default.
- W4310383323 hasConcept C49040817 @default.
- W4310383323 hasConcept C528581852 @default.
- W4310383323 hasConcept C53105671 @default.
- W4310383323 hasConcept C6260449 @default.
- W4310383323 hasConcept C71240020 @default.
- W4310383323 hasConceptScore W4310383323C147597530 @default.
- W4310383323 hasConceptScore W4310383323C161790260 @default.
- W4310383323 hasConceptScore W4310383323C164126121 @default.
- W4310383323 hasConceptScore W4310383323C171250308 @default.
- W4310383323 hasConceptScore W4310383323C178790620 @default.
- W4310383323 hasConceptScore W4310383323C185592680 @default.
- W4310383323 hasConceptScore W4310383323C192562407 @default.
- W4310383323 hasConceptScore W4310383323C2776303508 @default.
- W4310383323 hasConceptScore W4310383323C32909587 @default.
- W4310383323 hasConceptScore W4310383323C41008148 @default.
- W4310383323 hasConceptScore W4310383323C49040817 @default.
- W4310383323 hasConceptScore W4310383323C528581852 @default.
- W4310383323 hasConceptScore W4310383323C53105671 @default.
- W4310383323 hasConceptScore W4310383323C6260449 @default.
- W4310383323 hasConceptScore W4310383323C71240020 @default.
- W4310383323 hasFunder F4320306076 @default.
- W4310383323 hasLocation W43103833231 @default.
- W4310383323 hasOpenAccess W4310383323 @default.
- W4310383323 hasPrimaryLocation W43103833231 @default.
- W4310383323 hasRelatedWork W2036990806 @default.
- W4310383323 hasRelatedWork W2078683688 @default.
- W4310383323 hasRelatedWork W262883491 @default.
- W4310383323 hasRelatedWork W2899084033 @default.
- W4310383323 hasRelatedWork W2952022673 @default.
- W4310383323 hasRelatedWork W2991417535 @default.
- W4310383323 hasRelatedWork W3047552698 @default.
- W4310383323 hasRelatedWork W4225126486 @default.
- W4310383323 hasRelatedWork W4310383323 @default.
- W4310383323 hasRelatedWork W4317941497 @default.
- W4310383323 isParatext "false" @default.
- W4310383323 isRetracted "false" @default.
- W4310383323 workType "article" @default.