Matches in SemOpenAlex for { <https://semopenalex.org/work/W2148177589> ?p ?o ?g. }
- W2148177589 endingPage "1415" @default.
- W2148177589 startingPage "1407" @default.
- W2148177589 abstract "Abstract The impact of the macrocyclic ligand on the electronic structure of two LNiO 2 biomimetic adducts, [Ni(12‐TMC)O 2 ] + (12‐TMC = 1,4,7,10‐tetramethyl‐1,4,7,10‐tetraazacyclododecane) and [Ni(14‐TMC)O 2 ] + (14‐TMC = 1,4,8,11‐tetramethyl‐1,4,8,11‐tetraazacyclotetradecane), has been inspected by means of difference‐dedicated configuration interaction calculations and a valence bond reading of the wavefunction. The system containing the 12‐membered macrocyclic ligand has been experimentally described as a side‐on nickel(III)‐peroxo complex, whereas the 14‐membered one has been characterized as an end‐on nickel(II)‐superoxide. Our results put in evidence the relationship between the steric effect of the macrocyclic ligand, the O 2 coordination mode and the charge transfer extent between the Ni center and the O 2 molecule. The 12‐membered macrocyclic ligand favors a side‐on coordination, a most efficient overlap between Ni 3 d and O 2 π* orbitals and, consequently, a larger charge transfer from LNi fragment to O 2 molecule. The analysis of the ground‐state electronic structure shows an enhancement of the peroxide nature of the NiO 2 interaction for [Ni(12‐TMC)O 2 ] + , although a dominant superoxide character is found for both systems. © 2012 Wiley Periodicals, Inc." @default.
- W2148177589 created "2016-06-24" @default.
- W2148177589 creator A5017697249 @default.
- W2148177589 creator A5030063544 @default.
- W2148177589 creator A5033205095 @default.
- W2148177589 date "2012-04-12" @default.
- W2148177589 modified "2023-10-17" @default.
- W2148177589 title "The role of macrocyclic ligands in the peroxo/superoxo nature of Ni-O<sub>2</sub>biomimetic complexes" @default.
- W2148177589 cites W1969137464 @default.
- W2148177589 cites W1970712329 @default.
- W2148177589 cites W1972987768 @default.
- W2148177589 cites W1974315818 @default.
- W2148177589 cites W1975614402 @default.
- W2148177589 cites W1979128564 @default.
- W2148177589 cites W1981218242 @default.
- W2148177589 cites W1984184890 @default.
- W2148177589 cites W2001245193 @default.
- W2148177589 cites W2013079682 @default.
- W2148177589 cites W2013168699 @default.
- W2148177589 cites W2013878985 @default.
- W2148177589 cites W2013983119 @default.
- W2148177589 cites W2016601162 @default.
- W2148177589 cites W2017443666 @default.
- W2148177589 cites W2022035827 @default.
- W2148177589 cites W2023704257 @default.
- W2148177589 cites W2044327748 @default.
- W2148177589 cites W2045766077 @default.
- W2148177589 cites W2049282394 @default.
- W2148177589 cites W2058527501 @default.
- W2148177589 cites W2058628406 @default.
- W2148177589 cites W2061644502 @default.
- W2148177589 cites W2062128824 @default.
- W2148177589 cites W2064958934 @default.
- W2148177589 cites W2067036703 @default.
- W2148177589 cites W2067982044 @default.
- W2148177589 cites W2084784288 @default.
- W2148177589 cites W2091843869 @default.
- W2148177589 cites W2093715383 @default.
- W2148177589 cites W2096433487 @default.
- W2148177589 cites W2100113961 @default.
- W2148177589 cites W2101515809 @default.
- W2148177589 cites W2103477311 @default.
- W2148177589 cites W2119620971 @default.
- W2148177589 cites W2130336595 @default.
- W2148177589 cites W2132423857 @default.
- W2148177589 cites W2132934971 @default.
- W2148177589 cites W2134002147 @default.
- W2148177589 cites W2135362248 @default.
- W2148177589 cites W2137961242 @default.
- W2148177589 cites W2148956195 @default.
- W2148177589 cites W2156960663 @default.
- W2148177589 cites W2160052848 @default.
- W2148177589 cites W2172083832 @default.
- W2148177589 cites W2481664441 @default.
- W2148177589 cites W2950779609 @default.
- W2148177589 doi "https://doi.org/10.1002/jcc.22965" @default.
- W2148177589 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22495964" @default.
- W2148177589 hasPublicationYear "2012" @default.
- W2148177589 type Work @default.
- W2148177589 sameAs 2148177589 @default.
- W2148177589 citedByCount "12" @default.
- W2148177589 countsByYear W21481775892013 @default.
- W2148177589 countsByYear W21481775892014 @default.
- W2148177589 countsByYear W21481775892015 @default.
- W2148177589 countsByYear W21481775892016 @default.
- W2148177589 countsByYear W21481775892017 @default.
- W2148177589 countsByYear W21481775892019 @default.
- W2148177589 countsByYear W21481775892020 @default.
- W2148177589 countsByYear W21481775892023 @default.
- W2148177589 crossrefType "journal-article" @default.
- W2148177589 hasAuthorship W2148177589A5017697249 @default.
- W2148177589 hasAuthorship W2148177589A5030063544 @default.
- W2148177589 hasAuthorship W2148177589A5033205095 @default.
- W2148177589 hasConcept C108204754 @default.
- W2148177589 hasConcept C116569031 @default.
- W2148177589 hasConcept C147597530 @default.
- W2148177589 hasConcept C168900304 @default.
- W2148177589 hasConcept C170493617 @default.
- W2148177589 hasConcept C178790620 @default.
- W2148177589 hasConcept C185592680 @default.
- W2148177589 hasConcept C201194858 @default.
- W2148177589 hasConcept C2779432074 @default.
- W2148177589 hasConcept C32909587 @default.
- W2148177589 hasConcept C504270822 @default.
- W2148177589 hasConcept C55493867 @default.
- W2148177589 hasConcept C71240020 @default.
- W2148177589 hasConcept C75473681 @default.
- W2148177589 hasConcept C8010536 @default.
- W2148177589 hasConcept C86025842 @default.
- W2148177589 hasConceptScore W2148177589C108204754 @default.
- W2148177589 hasConceptScore W2148177589C116569031 @default.
- W2148177589 hasConceptScore W2148177589C147597530 @default.
- W2148177589 hasConceptScore W2148177589C168900304 @default.
- W2148177589 hasConceptScore W2148177589C170493617 @default.
- W2148177589 hasConceptScore W2148177589C178790620 @default.
- W2148177589 hasConceptScore W2148177589C185592680 @default.
- W2148177589 hasConceptScore W2148177589C201194858 @default.
- W2148177589 hasConceptScore W2148177589C2779432074 @default.