Molecular structure of Hf(BH4)4 investigated by quantum mechanical calculations and gas-phase electron diffractionстатья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 14 февраля 2019 г.
Аннотация:The structure of the gaseous hafnium tetrakis(tetrahydroborate) molecule, Hf(BH4)4, has been investigated by detailed quantum mechanical calculations and by analysis of its gas electron-diffraction (GED) pattern. The ground-state geometry possesses T symmetry with all of the triply-bridged BH4 groups twisted equally about the Hf ... B-H axes. Salient structural parameters (ra distances, rα angles) deduced from the GED pattern by the SARACEN method were: r(Hf ... B) 231.4(2), r(Hf-Hb) 221.5(7), r(B-Hb) 127.6(5), r(B-H t) 121(1) pm, Hf ... B-Hb 69.4(3), Hb-B-H b 108.4(4), Hb-B-Ht 110.6(3), B ... Hf ... B-Hb 166(1)°. A notable feature is the large magnitude of the Hf ... B and Hf-Hb anharmonicity parameters, attributed to the fluxional hydrogen atom exchange process. The properties are compared with those of related tetrahydroborates.