FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2330961444> ?p ?o ?g. }

• W2330961444 endingPage "8754" @default.
• W2330961444 startingPage "8741" @default.
• W2330961444 abstract "A systematic Density Functional Theory (DFT) and multiconfigurational ab initio computational analysis of the Spin Hamiltonian (SH) parameters of tetracoordinate S = 3/2 Co((II))S(4)-containing complexes has been performed. The complexes under study bear either arylthiolato, ArS(-), or dithioimidodiphosphinato, [R(2)P(S)NP(S)R'(2)](-) ligands. These complexes were chosen because accurate structural and spectroscopic data are available, including extensive Electron Paramagnetic Resonance (EPR)/Electron Nuclear Double Resonance (ENDOR) studies. For comparison purposes, the [Co(PPh(3))(2)Cl(2)] complex, which was thoroughly studied in the past by High-Field and Frequency EPR and Variable Temperature, Variable Field Magnetic Circular Dichroism (MCD) spectroscopies, was included in the studied set. The magnitude of the computed axial zero-field splitting parameter D (ZFS), of the Co((II))S(4) systems, was found to be within ~10% of the experimental values, provided that the property calculation is taken beyond the accuracy obtained with a second-order treatment of the spin-orbit coupling interaction. This is achieved by quasi degenerate perturbation theory (QDPT), in conjunction with complete active space configuration interaction (CAS-CI). The accuracy was increased upon recovering dynamic correlation with multiconfigurational ab initio methods. Specifically, spectroscopy oriented configuration interaction (SORCI), and difference dedicated configuration interaction (DDCI) were employed for the calculation of the D-tensor. The sign and magnitude of parameter D was analyzed in the framework of Ligand Field Theory, to reveal the differences in the electronic structures of the investigated Co((II))S(4) systems. For the axial complexes, accurate effective g'-tensors were obtained in the QDPT studies. These provide a diagnostic tool for the adopted ground state configuration (±3/2 or ±1/2) and are hence indicative of the sign of D. On the other hand, for the rhombic complexes, the determination of the sign of D required the SH parameters to be derived along suitably constructed symmetry interconversion pathways. This procedure, which introduces a dynamic perspective into the theoretical investigation, helped to shed some light on unresolved issues of the corresponding experimental studies. The metal hyperfine and ligand super-hyperfine A-tensors of the C(2) [Co{(SPPh(2))(SP(i)Pr(2))N}(2)] complex were estimated by DFT calculations. The theoretical data were shown to be in good agreement with the available experimental data. Decomposition of the metal A-tensor into individual contributions revealed that, despite the large ZFS, the observed significant anisotropy should be largely attributed to spin-dipolar contributions. The analysis of both, metal and ligand A-tensors, is consistent with a highly covalent character of the Co-S bonds." @default.
• W2330961444 created "2016-06-24" @default.
• W2330961444 creator A5012157483 @default.
• W2330961444 creator A5014193213 @default.
• W2330961444 creator A5041910213 @default.
• W2330961444 creator A5046820685 @default.
• W2330961444 creator A5079136619 @default.
• W2330961444 date "2011-08-17" @default.
• W2330961444 modified "2023-10-01" @default.
• W2330961444 title "Theoretical Analysis of the Spin Hamiltonian Parameters in Co^(II)S₄ Complexes, Using Density Functional Theory and Correlated ab initio Methods" @default.
• W2330961444 cites W1605717811 @default.
• W2330961444 cites W1950088148 @default.
• W2330961444 cites W1964514063 @default.
• W2330961444 cites W1964754492 @default.
• W2330961444 cites W1965558353 @default.
• W2330961444 cites W1966645144 @default.
• W2330961444 cites W1966938238 @default.
• W2330961444 cites W1968751790 @default.
• W2330961444 cites W1970474039 @default.
• W2330961444 cites W1971104057 @default.
• W2330961444 cites W1971275758 @default.
• W2330961444 cites W1972606875 @default.
• W2330961444 cites W1975165348 @default.
• W2330961444 cites W1976689499 @default.
• W2330961444 cites W1977327390 @default.
• W2330961444 cites W1978431190 @default.
• W2330961444 cites W1979729850 @default.
• W2330961444 cites W1980905694 @default.
• W2330961444 cites W1981783914 @default.
• W2330961444 cites W1982090955 @default.
• W2330961444 cites W1988091937 @default.
• W2330961444 cites W1988756299 @default.
• W2330961444 cites W1990563490 @default.
• W2330961444 cites W1990823838 @default.
• W2330961444 cites W1997041494 @default.
• W2330961444 cites W1997343083 @default.
• W2330961444 cites W1998114659 @default.
• W2330961444 cites W2009638987 @default.
• W2330961444 cites W2012897317 @default.
• W2330961444 cites W2016314979 @default.
• W2330961444 cites W2016677468 @default.
• W2330961444 cites W2017344081 @default.
• W2330961444 cites W2023271753 @default.
• W2330961444 cites W2024100200 @default.
• W2330961444 cites W2024432109 @default.
• W2330961444 cites W2027140236 @default.
• W2330961444 cites W2029302577 @default.
• W2330961444 cites W2030627145 @default.
• W2330961444 cites W2030687437 @default.
• W2330961444 cites W2032719166 @default.
• W2330961444 cites W2033381590 @default.
• W2330961444 cites W2036845081 @default.
• W2330961444 cites W2039862840 @default.
• W2330961444 cites W2042129035 @default.
• W2330961444 cites W2044181591 @default.
• W2330961444 cites W2052643805 @default.
• W2330961444 cites W2058210956 @default.
• W2330961444 cites W2060962014 @default.
• W2330961444 cites W2063090037 @default.
• W2330961444 cites W2069839767 @default.
• W2330961444 cites W2071163410 @default.
• W2330961444 cites W2076316855 @default.
• W2330961444 cites W2077215848 @default.
• W2330961444 cites W2077320389 @default.
• W2330961444 cites W2079935930 @default.
• W2330961444 cites W2081321795 @default.
• W2330961444 cites W2082158546 @default.
• W2330961444 cites W2082257602 @default.
• W2330961444 cites W2083354755 @default.
• W2330961444 cites W2086160352 @default.
• W2330961444 cites W2086457107 @default.
• W2330961444 cites W2086957099 @default.
• W2330961444 cites W2089409288 @default.
• W2330961444 cites W2092308338 @default.
• W2330961444 cites W2093126289 @default.
• W2330961444 cites W2094924809 @default.
• W2330961444 cites W2095100262 @default.
• W2330961444 cites W2095206370 @default.
• W2330961444 cites W2095374362 @default.
• W2330961444 cites W2101969278 @default.
• W2330961444 cites W2108891427 @default.
• W2330961444 cites W2112764959 @default.
• W2330961444 cites W2116248072 @default.
• W2330961444 cites W2119608383 @default.
• W2330961444 cites W2143981217 @default.
• W2330961444 cites W2157664623 @default.
• W2330961444 cites W2166826614 @default.
• W2330961444 cites W2952300566 @default.
• W2330961444 cites W4214719019 @default.
• W2330961444 cites W4256462075 @default.
• W2330961444 cites W80102096 @default.
• W2330961444 doi "https://doi.org/10.1021/ic200299y" @default.
• W2330961444 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21848258" @default.
• W2330961444 hasPublicationYear "2011" @default.
• W2330961444 type Work @default.
• W2330961444 sameAs 2330961444 @default.
• W2330961444 citedByCount "106" @default.
• W2330961444 countsByYear W23309614442012 @default.

• next