期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 127, 期 1, 页码 465-473出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja0451259
关键词
-
Reaction of laser-ablated Zr with CH4 ((CH4)-C-13, CD4, and CH2D2) in excess neon during condensation at 5 K forms CH2=ZrH2, the simplest alkylidene hydride complex, which is identified by infrared absorptions at 1581.0, 1546.2, 757.0, and 634.5 cm(-1). Density functional theory electronic structure calculations using a large basis set with polarization functions predict a C, symmetry structure with agostic C-H---Zr bonding and distance of 2.300 Angstrom. Identification of the agostic CH2=ZrH2 methylidene complex is confirmed by an excellent match of calculated and observed isotopic frequencies particularly for the four unique CHD=ZrHD isotopic modifications. The analogous reactions in excess argon give two persistent photoreversible matrix configurations for CH2=ZrH2. Finally, methane activation by CH2=ZrH2 gives the new (CH3)(2)ZrH2 molecule.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据