The Studies For The Synthesis, Crystal Structure And Quantum Chemistry Of Schiff Base And Their Complexes

The Schiff base 2-N-(4-hydroxy-benzylidene) Furanmethanamine, 2-N-(2-hydroxy-benzylidene) Furanmethanamine zinc, 2-N-(2-hydroxy-benzylidene) Furanmethanamine nickel, Tris{[2-(2-benzaldehydeoxime) oxo]ethyl}amine and l,2-N,N-disallicydene-phenylamineato nickel(n) were synthesized. These complex structures were characterized by IR NMR TA and X-ray single-crystal structure diffraction.N-2-amino-phenylacidato copper(II) was synthesized In the structure, the whole molecules were bridged by carboxylate oxygen atom to form an infinite one-dimensional linear chain. Tris{[2-(2-benzaldehydeoxime) oxo]ethyl}amine and l,2-N,N-bis-(salicylidene)-dianiline also were synthesized. These complex structures were characterized by IR spectroscope and X-ray single-crystal structure diffraction.Bis(3-methoxy-4-hydroxy)benzaldehyde dihydroxide zinc(n) and the anti-cancer medicine 4,4'-(lH-l,2,4-triazol-l-ylmethylene) bis-benzonitrile were synthesized. These complexes structure were characterized by IR, 1HNMR spectroscope TA and X-ray single-crystal structure diffraction.Based on the MNDO method of HyperChem6.0 program, the net charges of main atom, bond lengths, bond angles, dihedral angles and IR of above complexes have been calculated by means of quantum chemistry.15 kinds of Schiff base derivatives of 2-N-benzylidene Furanmethanamine have been designed. The Net Charges of main atoms, bond lengths, bond angles, dihedral angles, IR have been calculated by means of HyperChem6.0 program.36 kinds of Schiff base derivatives of benzylidene adenine have been designed. Also the net charges of main atoms, bond lengths, bond angles, dihedral angles, IR, the energy gap E between HOMO and LUMO and the nonlinear second-order polarizability have been calculated by means of HyperChem6.0 program. The calculated results indicated that the nonlinear second-order polarizability were up in accordance with the Edown.