Издательство СО РАН

Издательство СО РАН

Адрес Издательства СО РАН: Россия, 630090, а/я 187
Новосибирск, Морской пр., 2

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Яндекс.Метрика

Поиск по журналу

Журнал структурной химии

2011 год, номер 4

A THEORETICAL STUDY OF THE INTERACTION BETWEEN [HB≡CH]-, [H2B=CH2]-, AND BORATABENZENE ANION WITH ALKALINE AND ALKALINE EARTH METALS: PROPERTIES AND STRUCTURES

R. Ghiasi1, A. Moghimi2
1 Department of Chemistry Basic Science Faculty East Tehran Branch Qiam Dasht Tehran Islamic Azad University
2 Department of Chemistry Pishva-Varamine Branch Varamine Islamic Azad University
rezaghiasi1353@yahoo.com, rghyasi@qdiau.ac.ir
Ключевые слова: metals-π interaction energy, natural bond orbital (NBO), atoms in molecules methodology (AIM)
Страницы: 704-710

Аннотация

The nature of [HB≡CH]-, [H2B=CH2]-, and boratabenzene interactions with alkaline and alkaline earth metals are studied by ab initio calculations. The interaction energies are calculated at the B3LYP/6-311++G(d,p) level. The calculations suggest that the cation size and charge are two influential factors that affect the nature of the interaction. AIM and NBO analyses of the complexes indicate that the variation of densities and the extent of charge transfers upon complexation correlate well with the obtained interaction energies.