Издательство СО РАН

Издательство СО РАН

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




Поиск по журналу

Журнал структурной химии

2010 год, номер 2

Theoretical insights into the properties of the XYв‰ЎYX…Mn+ complexes (X = H, F, Cl; Y = C, Si; M = alkaline and alkaline earth metals)

R. Ghiasi
Ключевые слова: disilyne, disilyne complexes, interaction energy, NBO, AIM
Страницы: 218-224


The character of alkaline (M<sup>+</sup>= Li, Na, K) and alkaline earth metal ions (M<sup>2+</sup>= Be, Mg, Ca) interactions with disilyne and acetylene has been studied by using high-level <i>ab initio</i> computations. The interaction energies were calculated at MP2/6-311++G(2<i>d</i>,2<i>p</i>) level. These calculations show that the size and charge of cation are two significant factors that affect the character of interaction. AIM and NBO analyses of M<sup><i>n</i>+</sup>…X<sub>2</sub>Y<sub>2</sub> interactions specify that the variation of densities and the extent of charge transfers upon complexation correlate well with the obtained interaction energies.