Структури острівного типу з гіперкоординованими атомами
Анотація
Проаналізовано експериментальні дані та результати теоретичного моделювання просторової будови та хімічних властивостей ізольованих частинок (молекул та кластерів), які характеризуються наявністю гіперкоординованих атомів, а також утворених ними молекулярних кристалів. Розглянуто способи опису розподілу електронної густини в молекулярних кристалах та їхній поліморфізм. Описано вплив хімічної природи молекул бінарних сполук на їхню здатність до асоціації і утворення кластерів та прослідковано перехід від дисперсійної взаємодії до координаційних зв’язків в таких структурах.
В огляді висвітлено властивості багатьох димерів, тримерів та олігомерів гідридів та галогенідів хімічних елементів різної валентності, кластерів елементоорганічних та координаційних (як неорганічної так і органічної природи) сполук, поліедричних структур із некласичною координацією атомів, зокрема, металокарбоедренів. Обговорено результати квантовохімічних розрахунків методами Хартрі-Фока (HF), конфігураційної взаємодії, теорії функціоналу електронної густини (DFT) та теорії збурень Меллера-Плессета другого порядку (MP2) просторової будови та енергетичних характеристик розглянутих моделей. Теоретичні результати порівнюються з наявними екпериментальними даними.
Посилання
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