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Matrix isolation infrared spectroscopic and density functional theoretical study of the reactions of scandium and yttrium monoxides with monochloromethane.

The journal of physical chemistry. A (2010-02-05)
Yongfei Huang, Yanying Zhao, Xuming Zheng, Mingfei Zhou
ABSTRACT

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.

MATERIALS
Product Number
Brand
Product Description

Supelco
Chloromethane solution, 200 μg/mL in methanol, analytical standard
Sigma-Aldrich
Chloromethane, ≥99.5%
Sigma-Aldrich
Scandium(III) oxide, 99.9% trace rare earth metals basis
Sigma-Aldrich
Chloromethane solution, 1.0 M in tert-butyl methyl ether, anhydrous
Sigma-Aldrich
Chloromethane solution, 1.0 M in diethyl ether
Sigma-Aldrich
Scandium(III) oxide, powder, 99.995% trace rare earth metals basis
Sigma-Aldrich
Scandium(III) oxide, 99.99% trace rare earth metals basis