Abstract
The MNDO method has been used to determine the stable structures of lithium thiocyanate aggregates. Two classes of aggregates have been found: (a) N-bonded (LiNCS) p (1 $ ̌ / p⩽ 4) (i.e. linear LiNCS), the rhombic dimer, the triangular trimer and a cubane-like tetramer; (b) (LiSCN) p aggregates (1 $ ̌ / p⩽ 3) with lithium bridges between S and C. The structures of class (a) are in agreement with those experimentally determined in solution; in this case unusual negative frequency shifts of ν(CN) due to μ 2 or gm 3 nitrogen coordination have been reproduced by our vibrational frequency calculations. IR intensity variations are also in qualitative agreement with experiment. The lithium solvation has been simulated by adding water molecules in the first solvation shell of Li in order to complete its coordination number to 4. This model gives a good account of aggregation energies in solution and of ν(CN) frequency variations.
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