Matches in SemOpenAlex for { <https://semopenalex.org/work/W2111897435> ?p ?o ?g. }
- W2111897435 endingPage "2212" @default.
- W2111897435 startingPage "2201" @default.
- W2111897435 abstract "The molecular and electronic structures, stabilities, bonding features, magnetotropic and spectroscopic properties of the triangular Pt3(μ2-L)3(L′)3 clusters and their [(μ3-Tl)Pt3(μ2-L)3(L′)3]+ (L = CO, SnR2, SnH2, SiR2, SiH2, CH3CN, PH2, C6F5, SO2 or HCN and L′ = CO, PH3, CH3CN, C6F5, HCN) half-sandwiches have been studied by means of density functional theory (DFT) calculations. It is found that the optimized Pt–Pt intermetallic distances in the clusters are well below the sum of the van der Waals radii of the two Pt metal atoms (3.44 Å). The triangular Pt3(μ2-L)3(L′)3 clusters trap a thallium(I) cation forming stable “open face” half-sandwiches. The distance between Tl(I) and the centroids of the Pt3 rings in the half-sandwiches is calculated to be within the range 2.52–2.86 Å. Energy decomposition analysis (EDA) calculations using a dispersion corrected B3LYP-D functional reveal that the interaction of Tl(I) with the Pt3 ring in the half-sandwiches is dominated by the interplay of electrostatic and orbital interactions with a small contribution from dispersion forces as well. In addition, charge decomposition analysis (CDA) calculations indicate strong donor–acceptor interactions between Tl(I) and the rings. The estimated proton affinities (PAs) of the triangular Pt3(μ2-L)3(L′)3 clusters illustrate their relatively strong π-basic character. Furthermore, an excellent linear relationship between the PAs of the Pt3(μ2-L)3(L′)3 clusters and the bond dissociation energies (D0) of the [(μ3-Tl)Pt3(μ2-L)3(L′)3]+ half-sandwiches was established. The magnetotropicity of these systems was studied by calculating the NICSzz-scan profiles. The spectroscopic properties of the triangular Pt3 clusters and their TlPt3 half-sandwiches were studied by means of TDDFT calculations. The simulated absorption spectra are dominated by strong absorption bands in the UV region. The emission band maxima of the triangular Pt3 clusters are predicted to lie within the IR region. In order to gain insight into the phosphorescence process of these systems, we have optimized their first triplet excited state, T1. The estimated deep HOMO energy for these compounds makes them promising candidates for use as “hole” blocking materials in LED devices. Also, it is expected to exhibit small non-radiative decay rate constants due to their relatively large S0–T1 energy difference making them suitable PHOLED emitters or dopants in organic polymer matrices constituting the recombination layer of an OLED device." @default.
- W2111897435 created "2016-06-24" @default.
- W2111897435 creator A5020722441 @default.
- W2111897435 creator A5076774761 @default.
- W2111897435 date "2013-01-01" @default.
- W2111897435 modified "2023-09-23" @default.
- W2111897435 title "Shedding light on the bonding, photophysical and magnetotropic properties of triangular Pt3complexes and their “open-face” TlPt3half-sandwiches" @default.
- W2111897435 cites W1681322973 @default.
- W2111897435 cites W1925492095 @default.
- W2111897435 cites W1936253972 @default.
- W2111897435 cites W1964471398 @default.
- W2111897435 cites W1966182479 @default.
- W2111897435 cites W1966587798 @default.
- W2111897435 cites W1966938238 @default.
- W2111897435 cites W1970326168 @default.
- W2111897435 cites W1970863717 @default.
- W2111897435 cites W1970900112 @default.
- W2111897435 cites W1971117765 @default.
- W2111897435 cites W1973225836 @default.
- W2111897435 cites W1979785017 @default.
- W2111897435 cites W1981538646 @default.
- W2111897435 cites W1982407551 @default.
- W2111897435 cites W1983999318 @default.
- W2111897435 cites W1989854295 @default.
- W2111897435 cites W1990731839 @default.
- W2111897435 cites W1992114547 @default.
- W2111897435 cites W1994897770 @default.
- W2111897435 cites W1997268630 @default.
- W2111897435 cites W1998248922 @default.
- W2111897435 cites W2000077027 @default.
- W2111897435 cites W2000282087 @default.
- W2111897435 cites W2003990948 @default.
- W2111897435 cites W2007246157 @default.
- W2111897435 cites W2008001902 @default.
- W2111897435 cites W2014321959 @default.
- W2111897435 cites W2017702218 @default.
- W2111897435 cites W2020404517 @default.
- W2111897435 cites W2020541379 @default.
- W2111897435 cites W2023246165 @default.
- W2111897435 cites W2023271753 @default.
- W2111897435 cites W2024289235 @default.
- W2111897435 cites W2027656325 @default.
- W2111897435 cites W2029112770 @default.
- W2111897435 cites W2029532183 @default.
- W2111897435 cites W2030037208 @default.
- W2111897435 cites W2032842297 @default.
- W2111897435 cites W2033605625 @default.
- W2111897435 cites W2037518597 @default.
- W2111897435 cites W2038051461 @default.
- W2111897435 cites W2038767330 @default.
- W2111897435 cites W2040146156 @default.
- W2111897435 cites W2044591029 @default.
- W2111897435 cites W2045045577 @default.
- W2111897435 cites W2050889869 @default.
- W2111897435 cites W2053769051 @default.
- W2111897435 cites W2054846607 @default.
- W2111897435 cites W2055230539 @default.
- W2111897435 cites W2055292637 @default.
- W2111897435 cites W2055770627 @default.
- W2111897435 cites W2056736755 @default.
- W2111897435 cites W2060272181 @default.
- W2111897435 cites W2061251356 @default.
- W2111897435 cites W2062637411 @default.
- W2111897435 cites W2067069383 @default.
- W2111897435 cites W2067999307 @default.
- W2111897435 cites W2070005238 @default.
- W2111897435 cites W2072026845 @default.
- W2111897435 cites W2075862000 @default.
- W2111897435 cites W2079336498 @default.
- W2111897435 cites W2079836037 @default.
- W2111897435 cites W2079925841 @default.
- W2111897435 cites W2079951223 @default.
- W2111897435 cites W2080506484 @default.
- W2111897435 cites W2090527805 @default.
- W2111897435 cites W2094881197 @default.
- W2111897435 cites W2095374362 @default.
- W2111897435 cites W2095459160 @default.
- W2111897435 cites W2105691352 @default.
- W2111897435 cites W2126952850 @default.
- W2111897435 cites W2132525235 @default.
- W2111897435 cites W2143981217 @default.
- W2111897435 cites W2150560706 @default.
- W2111897435 cites W2156115804 @default.
- W2111897435 cites W2318005455 @default.
- W2111897435 cites W2329700330 @default.
- W2111897435 cites W2491458126 @default.
- W2111897435 cites W2951295255 @default.
- W2111897435 cites W3023549893 @default.
- W2111897435 cites W3024110784 @default.
- W2111897435 cites W313464434 @default.
- W2111897435 cites W4234586644 @default.
- W2111897435 cites W4255389013 @default.
- W2111897435 doi "https://doi.org/10.1039/c2dt32507a" @default.
- W2111897435 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23192466" @default.
- W2111897435 hasPublicationYear "2013" @default.
- W2111897435 type Work @default.
- W2111897435 sameAs 2111897435 @default.
- W2111897435 citedByCount "6" @default.