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A new mono-nuclear Mn(Ⅱ) complex [Mn(MPT)2(NCS)(HOCH3)]ClO4(MPT = 2-methoxyl-1,10-phenanthroline) has been synthesized with 2-methoxyl-1,10-phenanthroline and thiocyanate anion as ligands,and its crystal structure was determined by X-ray crystallography.The crystal data:monoclinic system,space group P21/c with a = 12.8849(17),b = 15.684(2),c = 14.2703(19) ,β = 92.126(2)°,V = 2881.9(7) 3,Z = 4,C28H24ClMnN5O7S,Mr = 664.97,Dc = 1.533 g/cm3,F(000) = 1364 and μ = 0.679 mm-1.In the crystal,MPT functions as a bidentate ligand and Mn(Ⅱ) ion assumes a distorted octahedral geometry.In the crystal there are two types of π-π stacking interactions among the adjacent complexes,which involves 1,10-phenanthroline rings.The theoretical calculations reveal that the two types of π-π stacking resulted in a weak anti-ferromagnetic coupling with 2J =-14.68 cm-1 and a weak ferromagnetic coupling with 2J = 0.70 cm-1,respectively.The theoretical calculations also reveal that there are both spin polarization and spin delocalization in the two π-π stacking systems,and the magnetic coupling signs are unable to explain with McConnell I spin-polarization mechanism.
A new mono-nuclear Mn (II) complex [Mn (MPT) 2 (NCS) (HOCH3)] ClO4 (MPT = 2-methoxyl-1,10-phenanthroline) has been synthesized with 2-methoxyl-1,10-phenanthroline and thiocyanate anion as ligands, and its crystal structure was determined by X-ray crystallography. The crystal data: monoclinic system, space group P21 / c with a = 12.8849 (17), b = 15.684 (2), c = 14.2703 ) , β = 92.126 (2) °, V = 2881.9 (7) 3, Z = 4, C28H24ClMnN5O7S, Mr = 664.97, Dc = 1.533 g / cm3, F (000) = 1364 and μ = 0.679 mm-1 . In the crystal, MPT functions as a bidentate ligand and Mn (II) ion assuming a distorted octahedral geometry. The crystal there are two types of π-π stacking interactions among the adjacent complexes, which involves 1,10-phenanthroline rings. The theoretical calculations reveal that the two types of π-π stacking resulted in a weak anti-ferromagnetic coupling with 2J = -14.68 cm-1 and a weak ferromagnetic coupling with 2J = 0.70 cm-1, respectively.The theoretical calculations also reveal that there are both spi n polarization and spin delocalization in the two π-π stacking systems, and the magnetic coupling signs are unable to explain with McConnell I spin-polarization mechanism.