Molecular structure of N,N '-o-phenylene-bis(salicylideneaminato)copper(II) studied by gas-phase electron diffraction and quantum-chemical calculations

作者：Tverdova Natalya V; Pelevina Elena D; Giricheva Nina I; Girichev Georgiy V^*; Kuzmina Natalia P; Kotova Oxana V

来源：Structural Chemistry, 2011, 22(2): 441-448.

DOI：10.1007/s11224-011-9738-7

• Copper(II) complexes
• Schiff bases
• Saloph
• Electron diffraction
• Quantum-chemical calculations
• Mass spectrum

The molecular structure of N,N'-o-phenylene-bis(salicylideneaminato)copper(II) (Cu(saloph)) was determined using the combination of gas-phase electron diffraction (GED), mass spectrometry, and quantum-chemical calculations. According to both experimental and theoretical approaches the molecule of Cu(saloph) is planar and possesses C (2v) symmetry. Main structural parameters determined by GED experiment are the following (total error is given in a brackets): r (h1)(Cu-N) = 1.960(20) , r (h1)(Cu-O) = 1.913(17) , a NCuN = 82.7(18)A degrees, a OCuO = 91.6(21)A degrees, a NCuO = 92.9(9)A degrees. The experimental structural parameters of Cu(saloph) molecules determined by X-ray single crystal analysis and GED experiments were discussed and compared to the theoretical ones.

• 出版日期2011-4