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• W2109289917 abstract "Abstract The X-ray structure of 2,5-bis(piperidyl)-3,4-diaza-1,6,6aλ4−trithiapentalene (1, R = piperidyl) is reported and compared with the equilibrium geometries calculated for the diamino-substituted compound by density functional theory (B3LYP exchange-correlation functional). The molecular geometry and electronic structure of the 3,4-diaza-1,6,6aλ4−trithi-apentalene parent compound (1, R = H) has been examined in more detail in conjunction with the nitrogen-free 1,6,6aλ4−trithiapentalene (2, R = H). Whereas Hartree-Fock-calculations predict 1 and 2 as valence isomers in equilibrium, DFT(B3LYP) as well as ab inirio MP2 calculations result in a single minimum structures of C2v−symmetry. Substitution of methine groups by aza nitrogen in the 3- and 4-positions and introduction of amino groups in the 2- and 5-positions of 1,6,6aλ4 -trithiapentalene (2, R = H) stabilize the heterocyclic compound by formation of a polymethine-type substructure. According to DFT calculations the C2v−symmetry is retained in passing from 1 (R = H) to the amino-substituted compound (1, R = NH2). The nucleus-independent chemical shifts (NICS) of the five-membered rings of 3.4-diaza-1,6,6aλ4 -trithiapentalene and of its nitrogen-free congener exhibit aromatic bond delocalization." @default.
• W2109289917 created "2016-06-24" @default.
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• W2109289917 date "1998-09-01" @default.
• W2109289917 modified "2023-10-17" @default.
• W2109289917 title "THE STRUCTURE OF 3,4-DIAZA-1,6,6aλ⁴−TRITHIAPENTALENES-A COMBINED EXPERIMENTAL AND THEORETICAL STUDY" @default.
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• W2109289917 doi "https://doi.org/10.1080/10426509808035730" @default.
• W2109289917 hasPublicationYear "1998" @default.
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