FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3204262666> ?p ?o ?g. }

• W3204262666 endingPage "23525" @default.
• W3204262666 startingPage "23517" @default.
• W3204262666 abstract "The electronic properties of a diboron molecule, namely bis(catecholato)diboron (2-(1,3,2-benzodioxaborol-2-yl)-1,3,2-benzodioxaborole) (B2Cat2), have been studied by comparing the results of photoemission (XPS) and near edge X-ray absorption spectroscopy (NEXAFS) experiments with the outcome of DFT calculations. The B 1s, C 1s and O 1s K-edges have been investigated for both the isolated gas phase molecule and the adsorbed one on the Au(111) surface. The main features of the polarized NEXAFS spectra at each of the three edges considered are not significantly affected by the presence of the substrate, with respect to the isolated molecule, indicating that the molecule-gold interaction is weak. Moreover, the comparison between the observed dichroism in the NEXAFS spectra of the adsorbed B2Cat2 and that in the NEXAFS spectra of the isolated molecule has confirmed the orbital symmetry assigned in the gas phase absorption spectra. The transitions to π(B-B) bonding and π*(B-B) anti-bonding final states represent the most relevant probe of the chemistry of the B2Cat2 molecule. We show that their theoretical description requires that the treatment of the relaxation changes among different excited state configurations, which we successfully implemented by using ΔSCF-DFT (ΔSCF) calculations." @default.
• W3204262666 created "2021-10-11" @default.
• W3204262666 creator A5007639679 @default.
• W3204262666 creator A5012329322 @default.
• W3204262666 creator A5030893212 @default.
• W3204262666 creator A5035757611 @default.
• W3204262666 creator A5038574562 @default.
• W3204262666 creator A5049528343 @default.
• W3204262666 creator A5084612398 @default.
• W3204262666 creator A5086083762 @default.
• W3204262666 creator A5087078829 @default.
• W3204262666 date "2021-01-01" @default.
• W3204262666 modified "2023-10-16" @default.
• W3204262666 title "Revealing the electronic properties of the B–B bond: the bis-catecholato diboron molecule" @default.
• W3204262666 cites W1971671866 @default.
• W3204262666 cites W1995490793 @default.
• W3204262666 cites W2010401581 @default.
• W3204262666 cites W2012241988 @default.
• W3204262666 cites W2014209007 @default.
• W3204262666 cites W2017692613 @default.
• W3204262666 cites W2023271753 @default.
• W3204262666 cites W2030687437 @default.
• W3204262666 cites W2043605923 @default.
• W3204262666 cites W2055230539 @default.
• W3204262666 cites W2071904643 @default.
• W3204262666 cites W2106317146 @default.
• W3204262666 cites W2123806500 @default.
• W3204262666 cites W2143981217 @default.
• W3204262666 cites W2147592303 @default.
• W3204262666 cites W2148284063 @default.
• W3204262666 cites W2507068438 @default.
• W3204262666 cites W2590218781 @default.
• W3204262666 cites W2592394662 @default.
• W3204262666 cites W2761750856 @default.
• W3204262666 cites W2766395668 @default.
• W3204262666 cites W2775260265 @default.
• W3204262666 cites W2782102667 @default.
• W3204262666 cites W2792408634 @default.
• W3204262666 cites W2808363004 @default.
• W3204262666 cites W2890618684 @default.
• W3204262666 cites W2955434929 @default.
• W3204262666 cites W2977475816 @default.
• W3204262666 cites W3036723969 @default.
• W3204262666 cites W3094718022 @default.
• W3204262666 cites W3115459205 @default.
• W3204262666 doi "https://doi.org/10.1039/d1cp03428f" @default.
• W3204262666 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34642728" @default.
• W3204262666 hasPublicationYear "2021" @default.
• W3204262666 type Work @default.
• W3204262666 sameAs 3204262666 @default.
• W3204262666 citedByCount "2" @default.
• W3204262666 countsByYear W32042626662022 @default.
• W3204262666 crossrefType "journal-article" @default.
• W3204262666 hasAuthorship W3204262666A5007639679 @default.
• W3204262666 hasAuthorship W3204262666A5012329322 @default.
• W3204262666 hasAuthorship W3204262666A5030893212 @default.
• W3204262666 hasAuthorship W3204262666A5035757611 @default.
• W3204262666 hasAuthorship W3204262666A5038574562 @default.
• W3204262666 hasAuthorship W3204262666A5049528343 @default.
• W3204262666 hasAuthorship W3204262666A5084612398 @default.
• W3204262666 hasAuthorship W3204262666A5086083762 @default.
• W3204262666 hasAuthorship W3204262666A5087078829 @default.
• W3204262666 hasBestOaLocation W32042626661 @default.
• W3204262666 hasConcept C110715899 @default.
• W3204262666 hasConcept C119824511 @default.
• W3204262666 hasConcept C121332964 @default.
• W3204262666 hasConcept C125287762 @default.
• W3204262666 hasConcept C1276947 @default.
• W3204262666 hasConcept C139358910 @default.
• W3204262666 hasConcept C147597530 @default.
• W3204262666 hasConcept C15744967 @default.
• W3204262666 hasConcept C159985019 @default.
• W3204262666 hasConcept C175708663 @default.
• W3204262666 hasConcept C178790620 @default.
• W3204262666 hasConcept C181500209 @default.
• W3204262666 hasConcept C184779094 @default.
• W3204262666 hasConcept C185592680 @default.
• W3204262666 hasConcept C192562407 @default.
• W3204262666 hasConcept C2776029896 @default.
• W3204262666 hasConcept C32909587 @default.
• W3204262666 hasConcept C46141821 @default.
• W3204262666 hasConcept C4839761 @default.
• W3204262666 hasConcept C62520636 @default.
• W3204262666 hasConcept C77805123 @default.
• W3204262666 hasConcept C8010536 @default.
• W3204262666 hasConcept C86025842 @default.
• W3204262666 hasConceptScore W3204262666C110715899 @default.
• W3204262666 hasConceptScore W3204262666C119824511 @default.
• W3204262666 hasConceptScore W3204262666C121332964 @default.
• W3204262666 hasConceptScore W3204262666C125287762 @default.
• W3204262666 hasConceptScore W3204262666C1276947 @default.
• W3204262666 hasConceptScore W3204262666C139358910 @default.
• W3204262666 hasConceptScore W3204262666C147597530 @default.
• W3204262666 hasConceptScore W3204262666C15744967 @default.
• W3204262666 hasConceptScore W3204262666C159985019 @default.
• W3204262666 hasConceptScore W3204262666C175708663 @default.
• W3204262666 hasConceptScore W3204262666C178790620 @default.
• W3204262666 hasConceptScore W3204262666C181500209 @default.

• next