Photoisomerization of acetyl methyl iminoxy radical in low-temperature argon matrices studied by density functional theory

Photoisomerization of acetyl methyl iminoxy radical produced from NO2 and 2 -butyne in low-temperature argon matrices has been studied by density funct ional theory (DFT) calculation. The infrared bands observed upon 585 nm irr adiation are assigned, using the spectral patterns predicted by DFT, to the trans-trans, cis-trans, and cis-cis conformers, where the former and latte r conformations refer to the CO-CN and C=N bond axes, respectively. Conform ational isomerization around the C=N bond is found to occur upon 515 nm irr adiation. The isomerization mechanism is discussed with the aid of the DFT calculation. (C) 2000 Elsevier Science B.V. All rights reserved.