Matches in SemOpenAlex for { <https://semopenalex.org/work/W4213278007> ?p ?o ?g. }
- W4213278007 endingPage "5841" @default.
- W4213278007 startingPage "5833" @default.
- W4213278007 abstract "It has been shown in previous studies that the Be2B6 complex exhibits a triplet ground state with double aromaticity. In this work, the stability, electronic structure, and aromaticity of the homologous series M2B6 (M = Mg, Ca, Sr and Ba) were examined and compared to those of Be2B6. At the CCSD(T)/def2-TZVP//B3LYP/def2-TZVP level of theory, the target molecules were found to be more stable in the singlet than in the triplet spin state. Magnetically induced current densities and multicentre delocalization index (MCI) were employed to assess the aromatic character of the studied complexes. Both employed methods agree that M2B6 (M = Mg, Ca, Sr and Ba) are π aromatic and σ nonaromatic in the singlet ground state, and double aromatic in the triplet state. It was demonstrated that the electron counting rules of aromaticity cannot be used to correctly predict the aromaticity and relative stability of the examined molecules in different spin states." @default.
- W4213278007 created "2022-02-24" @default.
- W4213278007 creator A5010142690 @default.
- W4213278007 creator A5037013049 @default.
- W4213278007 date "2022-01-01" @default.
- W4213278007 modified "2023-10-18" @default.
- W4213278007 title "Electronic structure, stability, and aromaticity of M<sub>2</sub>B<sub>6</sub> (M = Mg, Ca, Sr, and Ba): an interplay between spin pairing and electron delocalization" @default.
- W4213278007 cites W1479971046 @default.
- W4213278007 cites W1524660474 @default.
- W4213278007 cites W1527082052 @default.
- W4213278007 cites W1789884215 @default.
- W4213278007 cites W1914744055 @default.
- W4213278007 cites W1966356592 @default.
- W4213278007 cites W1969711434 @default.
- W4213278007 cites W1978841318 @default.
- W4213278007 cites W1979698966 @default.
- W4213278007 cites W1981238739 @default.
- W4213278007 cites W1984599229 @default.
- W4213278007 cites W2010368075 @default.
- W4213278007 cites W2018565020 @default.
- W4213278007 cites W2029532817 @default.
- W4213278007 cites W2030430725 @default.
- W4213278007 cites W2054497898 @default.
- W4213278007 cites W2057052044 @default.
- W4213278007 cites W2063229853 @default.
- W4213278007 cites W2064621047 @default.
- W4213278007 cites W2065066384 @default.
- W4213278007 cites W2066134635 @default.
- W4213278007 cites W2068049269 @default.
- W4213278007 cites W2069796488 @default.
- W4213278007 cites W2072261621 @default.
- W4213278007 cites W2078710135 @default.
- W4213278007 cites W2095650642 @default.
- W4213278007 cites W2130855680 @default.
- W4213278007 cites W2133927870 @default.
- W4213278007 cites W2140976435 @default.
- W4213278007 cites W2154886075 @default.
- W4213278007 cites W2156654743 @default.
- W4213278007 cites W2169418581 @default.
- W4213278007 cites W2252800363 @default.
- W4213278007 cites W2271355909 @default.
- W4213278007 cites W2286037747 @default.
- W4213278007 cites W2314881547 @default.
- W4213278007 cites W2328640379 @default.
- W4213278007 cites W2335170026 @default.
- W4213278007 cites W2343107732 @default.
- W4213278007 cites W2469994215 @default.
- W4213278007 cites W2730474021 @default.
- W4213278007 cites W2744997877 @default.
- W4213278007 cites W2760356754 @default.
- W4213278007 cites W2766427879 @default.
- W4213278007 cites W2774299963 @default.
- W4213278007 cites W2787902538 @default.
- W4213278007 cites W2792832695 @default.
- W4213278007 cites W2802384612 @default.
- W4213278007 cites W2885514938 @default.
- W4213278007 cites W2897080800 @default.
- W4213278007 cites W2908663986 @default.
- W4213278007 cites W2921360451 @default.
- W4213278007 cites W2923715876 @default.
- W4213278007 cites W2946009973 @default.
- W4213278007 cites W2950878872 @default.
- W4213278007 cites W2951790739 @default.
- W4213278007 cites W2959170290 @default.
- W4213278007 cites W2965654836 @default.
- W4213278007 cites W2973607857 @default.
- W4213278007 cites W3000963597 @default.
- W4213278007 cites W3009064718 @default.
- W4213278007 cites W3011852798 @default.
- W4213278007 cites W3021310204 @default.
- W4213278007 cites W3043778098 @default.
- W4213278007 cites W3078080141 @default.
- W4213278007 cites W3083145327 @default.
- W4213278007 cites W3090004140 @default.
- W4213278007 cites W3094877438 @default.
- W4213278007 cites W3119416035 @default.
- W4213278007 cites W3126452537 @default.
- W4213278007 cites W3126732300 @default.
- W4213278007 cites W3143646230 @default.
- W4213278007 cites W3168762820 @default.
- W4213278007 cites W3182026950 @default.
- W4213278007 cites W3186847031 @default.
- W4213278007 cites W4235356970 @default.
- W4213278007 doi "https://doi.org/10.1039/d1cp04791d" @default.
- W4213278007 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35225998" @default.
- W4213278007 hasPublicationYear "2022" @default.
- W4213278007 type Work @default.
- W4213278007 citedByCount "4" @default.
- W4213278007 countsByYear W42132780072023 @default.
- W4213278007 crossrefType "journal-article" @default.
- W4213278007 hasAuthorship W4213278007A5010142690 @default.
- W4213278007 hasAuthorship W4213278007A5037013049 @default.
- W4213278007 hasConcept C121332964 @default.
- W4213278007 hasConcept C147597530 @default.
- W4213278007 hasConcept C178790620 @default.
- W4213278007 hasConcept C181500209 @default.
- W4213278007 hasConcept C184779094 @default.
- W4213278007 hasConcept C185592680 @default.