Formation and structure specifics of the SnCl4 complex with pyridine-3-carboxylic acid chloride by ab initio calculations

详细

Feasible structures of the SnCl₄ complex with pyridine-3-carboxylic acid chloride were calculated by the MP2/LANL2DZ method. The results of calculations were compared to experimental ³⁵Сl nuclear quadrupole resonance (NQR) data. The coordination site of the ligand was found to be the nitrogen atom and not the carbonyl oxygen atom. The partial negative charge of the electron-donating center and the positive charge of the electron-drawing center increase appreciably upon complex formation.