Synthesis, crystal structure and quantum chemistry study of monohydrated multidentate ligand tris(2-benzimidazylmethyl)amine

The synthesis, IR spectrum properties, crystal structure and quantum chemis try of multidentate ligand tris(2-benzimidazylmethyl)amine (NTB . H2O) are reported in this paper. The title compound is monoclinic with space group P 2(1)/n, a = 9.961(2), b = 12.318(2), c = 18.191 (3) Angstrom, beta = 91.37( 1)degrees, Z = 4, F(000) = 896, D-x = 1.266 g/cm(3), M-r = 425.5, mu = 0. 7 7 cm(-1), using the CAD4 diffractometer and Mok alpha diffraction. The crys tal structure is determined by the direct method, full-matrix least-square refinements, converged at R = 0.054, R-w = 0.063. Quantum chemical calculat ions showed that NTB forms a screw-propeller-like configuration, which cont ains three fan-shaped parts. Within this configuration, some nitrogen atoms obtain negative charges, which are very useful for some metallic ions to f orm coordinate bonds with N atoms of NTB.