[Published online Journal of Computer Chemistry, Japan Vol.18, 162-164, by J-STAGE]
<Title:> ルテニウム錯体における隣接アゴスティック相互作用の理論的解析
<Author(s):> 大橋 佐鳳子, 山中 聡美, 鷹野 景子
<Corresponding author E-Mill:> takano.keiko(at)ocha.ac.jp
<Abstract:> Abstract: Agostic interactions are covalent intramolecular interactions between a metal atom and a σ-bond in organometallic complexes. Sabo-Etienne et al. reported the Ru complex with two adjacent agostic interactions of C-H and B-H bonds in 2014. The objectives of the present study are to reveal whether the two adjacent agostic interactions have synergistic effects and to examine the difference between the C-H and B-H agostic bonds. Geometries were optimized for 11 Ru complexes (five reported complexes by Sabo-Etienne et al. and six model complexes) by density functional theory (DFT) calculations. Interaction energies based on natural bond orbital (NBO) analysis showed that the agostic interactions exhibit the multiplier effect and the B-H agostic bonds are less stable than the C-H ones. Bond lengths and vibrational frequencies of the bonds were consistent with the above results.
<Keywords:> Agostic Interaction, Organometallic Complexes, Density Functional Theory (DFT), Natural Bond Orbital (NBO) Analysis, Multiplier Effect
<URL:> https://www.jstage.jst.go.jp/article/jccj/18/3/18_2019-0019/_article/-char/ja/
