Abstract
Reactions of niobium and tantalum monoxide and dioxide molecules with monochloromethane in solid argon have been investigated by infrared absorption spectroscopy and density functional theoretical calculations. The results show that the ground-state MO(x) (M = Nb, Ta, x = 1, 2) molecules react with CH(3)Cl to form the weakly bound MO(CH(3)Cl) and MO(2)(CH(3)Cl) complexes. The MO(CH(3)Cl) complexes rearrange to the more stable CH(2)ClM(O)H isomer upon visible light excitation, whereas the MO(2)(CH(3)Cl) complexes isomerize to the more stable CH(2)ClM(O)OH molecules under ultraviolet light irradiation. The CH(2)ClM(O)H and CH(2)ClM(O)OH molecules were predicted to involve agostic interactions between the chlorine atom and the metal center.
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