MATRIX INFRARED-SPECTRA AND DENSITY-FUNCTIONAL CALCULATIONS OF 3 AL-ISOMER, N-ISOMER, O-ISOMER

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 produ ct absorptions with higher laser energy were also observed with lower laser energy. The isotopic frequency ratios characterize different nor mal modes, and these are uniquely matched to the stretching modes of t riplet AlON (1282.1, 566.7 cm(-1)) and triplet AlNO (1644.3, 510.2 cm( -1)) by density functional theory (DFT) isotopic frequency calculation s. 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 frequ ency calculations. The total product yield depended on laser energy; b oth AlON and AlNO addition products were produced with lower energy, b ut the insertion product NAlO required higher energy. Anions were favo red with lower laser energy, and a weak 1380.6 cm(-1) band is assigned to AlNO- in accord with DFT isotopic frequency calculations.