Dynamic electron transfers in B2H6 and Cu(PH3)2(BH4) |
| |
| Authors: | Kenai Hori Akitomo Tachibana |
| |
| Affiliation: | (1) Department of Chemistry, Faculty of Liberal Arts, Yamaguchi University, Yoshida, 753 Yamaguchi, Japan;(2) Department of Hydrocarbon Chemistry, Faculty of Engineering, Kyoto University, Sakyo-ku, 606 Kyoto, Japan;(3) Present address: Department of Physiology and Biophysics, Mount Sinai School of Medicine of the City University of New York, 10029 NY, USA;(4) Division of Molecular Engineering, Graduate School of Engineering, Kyoto University, Japan |
| |
| Abstract: | In order to investigate the coupling of molecular vibrations and electron distribution, dynamic electron transfers in B2H6 and Cu(PH3)2(BH4) are lated by using a new variational method. In both molecules, the dynamic electron density near bridging hydrogen atoms decreases to form the density valley by exciting specific vibrational modes. On the other hand, in both sides of the valley density hills grow up. For these molecules, similar contour maps are given by the modes with different symmetry which have large contribution of the bridging ligands. While the dynamic electron transfer of B2H6 arises in symmetric form, the vibrational modes of the Cu complex gives the asymmetric redistribution of the dynamic electron density. This is attributed to the difference of the symmetry between the two molecules. |
| |
| Keywords: | Dynamic electron density Dynamic electron transfer Electron transfer reaction |
| 本文献已被 SpringerLink 等数据库收录！ |
|
