Matrix infrared spectra and density functional calculations for GaNO, InNO, and TlNO

Laser-ablated Ga, In, and T1 atoms react with NO during condensation in excess argon at 10 K to give one major product, which absorbs at 1578.5 cm(-1) for Ga, 1524.9 cm(-1) for In, and 1454.6 cm(-1) for T1. Infrared spectra of (NO)-N-14-O-16, (NO)-N-15-O-16, (NO)-N-15-O-18, and mixed isotopic samples show that this product is the metal nitrosyl MNO. Density functional calculations provide good agreement for (3)Sigma(-) GaNO and InNO, but higher level MP2 calculations are required to explain the bent structure and decreased N-O frequency for (3)A " TINO. Model DFT calculations are also reported for Li[NO] and Li[NO]Li.