Journal of the American Chemical Society, Vol.120, No.13, 3205-3212, 1998
Reactions of laser-ablated scandium atoms with nitrogen : Matrix infrared spectra and DFT calculations for scandium nitrides and the fixation of nitrogen by two scandium atoms
Laser-ablated Sc atoms react with nitrogen to form ScN, Sc(N-2) and (ScN)(2) and their N-2-ligated counterparts. These identifications are based on nitrogen-15 isotopic shifts and agreement with DFT vibrational frequency calculations. It is noteworthy that annealed argon matrix samples containing 2% N-2 give almost the same absorptions as nitrogen matrix samples for the ligated complexes (NN)(x)ScN and(ScN)(2)(NN)(x). The rhombic (ScN)(2) molecule is made by reaction of a second Sc atom with an intermediate ScN2 species and, thus, provides a method of nitrogen fixation with naked metal atoms.
Keywords:DENSITY-FUNCTIONAL CALCULATIONS;TRANSITION-METAL ATOMS;GAUSSIAN-BASIS SETS;OXYGEN MOLECULES;IRON ATOMS;SPECTROSCOPY;MONONITRIDE;DINITROGEN;COMPLEXES;TITANIUM