College of Chemistry, Beijing Normal University, Beijing, 100875, People's Republic of China.
J Mol Model. 2010 Mar;16(3):437-46. doi: 10.1007/s00894-009-0560-8. Epub 2009 Jul 22.
Two groups of isoelectronic molecules with different SiXN (X=C, N, O ) units are analyzed by a combined DFT and NBO study to investigate the electronic basis of Si...N-beta-donor bond. The influence of various energy components on the formation of Si...N-beta-donor bond is explored. The importance of the electron delocalization from the lone pair of nitrogen atom into the acceptor-orbitals connected with Si atom is elicited by our calculations. The electron delocalization from the lone pair of nitrogen atom into the antibonding orbital of Si-X bond is quite different among the isoelectronic molecules with various types of SiXN units.
两组具有不同 SiXN（X=C、N、O）单元的等电子分子通过结合 DFT 和 NBO 研究进行了分析，以研究 Si…N-β-供体键的电子基础。探讨了各种能量成分对 Si…N-β-供体键形成的影响。我们的计算揭示了氮原子孤对电子向与 Si 原子相连的受体轨道离域对形成 Si…N-β-供体键的重要性。氮原子孤对电子向 Si-X 键的反键轨道离域在具有不同类型 SiXN 单元的等电子分子中差异很大。
