Journal of Physical Chemistry A, Vol.102, No.26, 5019-5026, 1998
Matrix infrared spectra and density functional calculations of three Al, N, O isomers
Laser-ablated aluminum atoms have been reacted with NO, (NO)-N-15, and (NO)-N-15-O-18 during condensation in excess argon using a variety of concentrations and laser energies/cm(2). Four of the five major product absorptions with higher laser energy were also observed with lower laser energy. The isotopic frequency ratios characterize different normal modes, and these are uniquely matched to the stretching modes of triplet AlON (1282.1, 566.7 cm(-1)) and triplet AlNO (1644.3, 510.2 cm(-1)) by density functional theory (DFT) isotopic frequency calculations. The fifth band (1079.5 cm(-1)) is due to a terminal Al-O stretching mode that is consistent with triplet NAlO based on DFT isotopic frequency calculations. The total product yield depended on laser energy; both AlON and AlNO addition products were produced with lower energy, but the insertion product NAlO required higher energy. Anions were favored with lower laser energy, and a weak 1380.6 cm(-1) band is assigned to AlNO- in accord with DFT isotopic frequency calculations.