A new 2
D metal
coordination polymer (MCP), [Mn(pzdc)
0.5(L)]
n (
1, pzdc = pyrazine-2,3-dicar- boxylic acid, HL =
3-(2-pyridyl)pyrazole), was synthesized under hydrothermal conditions and
characterized by single-crystal X-ray diffraction, powder XRD, FT-IR, TG, fluorescence and elemental analysis techniques. Pale yellow
crystals crystallize in orthorhombic system, space group
Fdd2 with
a =
11.2368(6),
b = 38.280(2),
c = 10.5682(6) Å,
V = 4545.9(4) Å
3, C
11H
7MnN
4O
2,
Mr = 282.15,
Dc = 1.649
g/cm
3,
μ(Mo
Kα) = 1.159 mm
-1,
F(000) = 2272,
Z = 16,
the final
R = 0.0613 and
wR =
0.1773 for 2856 observed reflections (
I > 2
s(
I)).
It shows a two-dimensional network structure and is further assembled into a three-dimensional supramolecular
framework via hydrogen bonds and abundant
π-π interactions. In addition, we
analyzed natural bond orbital (NBO) of
1 in using the PBE0/LANL2DZ
method established in Gaussian 03 Program. There is obvious covalent
interaction between the coordinated atoms and Mn(II) ions.