Department of Chemistry and State Key Laboratory of ATMMT, Zhejiang Sci-Tech University, Hanzhou, People's Republic of China.
J Phys Chem A. 2010 Feb 25;114(7):2476-82. doi: 10.1021/jp9101948.
Reactions of scandium and yttrium monoxide molecules (ScO and YO) with monochloromethane have been studied in solid argon by infrared absorption spectroscopy and density functional theoretical calculations. The metal monoxide molecules were prepared by laser-evaporation of bulk metal oxide targets. The results show that the ground state scandium and yttrium monoxide molecules reacted with CH(3)Cl to form two MO(CH(3)Cl) (M = Sc, Y) complex isomers spontaneously on annealing. Broad-band UV-visible irradiation initiated the addition of the Cl-C bond to the M=O bond to form the CH(3)OMCl molecule and the addition of the C-H bond to the M=O bond to give the CH(2)ClMOH isomer, both of which are more stable than the MO(CH(3)Cl) complex structures. The CH(2)ClMOH molecule was predicted to involve agnostic interaction between the chlorine atom and the metal atom.
通过红外吸收光谱和密度泛函理论计算研究了钪和氧化钇分子（ScO 和 YO）与一氯甲烷的反应。金属氧化物分子通过块状金属氧化物靶的激光蒸发制备。结果表明，基态氧化钪和氧化钇分子与 CH(3)Cl 反应，在退火时自发形成两种 MO(CH(3)Cl)（M = Sc，Y）配合物异构体。宽带紫外可见光辐照引发 Cl-C 键加成到 M=O 键上，形成 CH(3)OMCl 分子和 C-H 键加成到 M=O 键上，形成 CH(2)ClMOH 异构体，这两种异构体都比 MO(CH(3)Cl)配合物结构更稳定。预测 CH(2)ClMOH 分子涉及到氯原子和金属原子之间的不可知相互作用。
