Hypercoordinate atoms of second-row elements in dodecahedrane endohedral complexes |
| |
Authors: | O A Gapurenko T N Gribanova R M Minyaev V I Minkin |
| |
Institution: | (1) Southern Research Center, Russian Academy of Sciences, Institute of Physical and Organic Chemistry at Southern Federal University, 194/2 prosp. Stachki, 344090 Rostov-on-Don, Russian Federation |
| |
Abstract: | The energy characteristics and geometric parameters of the dodecahedrane endohedral complexes X@C20H20 (X = C4−, N3−, O2−, F−, Ne) were studied by the density functional theory B3LYP method with the 6-311G(d,p), 6-311+G(d,p), and 6-311G(df,p)) basis
sets. In all structures the central atoms X are characterized by a coordination number of 20. The energy of formation of the
complexes decreases in the order X = C4−, N3−, O2−, F−, Ne. The coordination number of the central atom remains unchanged upon adding Li+ counterions to anionic systems.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 5, pp. 824–830, May, 2007. |
| |
Keywords: | hypercoordination second-row elements dodecahedrane endohedral complexes quantum chemical calculations |
本文献已被 SpringerLink 等数据库收录! |
|