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- W3213639897 abstract "Pancake bonding between partially oxidized tetramethyltetrathiafulvalene (TMTTF) moieties was examined via X-ray structural, spectral, and magnetic susceptibility measurements of the salts comprising mono- and dicationic trimers, together with the computational analysis of their trimeric and dimeric associations. The salt with hexabromocarborane anions contained isolated dicationic (TMTTF)32+ trimers, in which charge was residing mainly on the side moieties (rotated by 26° relative to the central TMTTF). Magnetic measurements revealed singlet ground states of these trimers with the antiferromagnetic coupling of 2J = −630 cm–1. The salt with dodecamethylcarborane comprised TMTTF stacks consisting of distinct monocationic (TMTTF)3+• trimers with monomers shifted relative to each other along their main axes. The central TMTTF moiety in these trimers carried the largest fraction of charge, and intertrimer (TMTTF)3+• antiferromagnetic coupling was 2J = −290 cm–1. A computational analysis demonstrated strong multicenter π-bonding within mono- and dicationic trimers. While a weakly covalent component was critical to the formation and properties of these complexes, the variation of their binding energies was related mainly to the interplay between electrostatic interaction between monomers and dispersion. Specifically, an electrostatic repulsion between cationic monomeric moieties in the dicationic trimers was close to that in the corresponding (TMTTF)22+ dimers, but the dispersion energy in the former was roughly twice that in the dimers. As a result, the (TMTTF)32+ trimers are thermodynamically stable in the gas and condensed phases─in contrast to the dicationic dimers, which are stable only if electrostatic repulsion is attenuated by the polar solvent and/or compensated by interaction with counterions in the solid state. Also, the weaker electrostatic repulsion between monomers in the monocationic trimers and dimers led to the higher stabilities of such complexes as compared to their dicationic analogues." @default.
- W3213639897 created "2021-11-22" @default.
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- W3213639897 date "2021-11-17" @default.
- W3213639897 modified "2023-10-16" @default.
- W3213639897 title "Structures, Multicenter π-Bonding, and Spin Equilibria in the Mixed-Valence Trimers of Tetramethyltetrathiafulvalene Cation-Radicals" @default.
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- W3213639897 doi "https://doi.org/10.1021/acs.cgd.1c01116" @default.
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