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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 6
BKCSDE 35(6)
June 20, 2014 

Crystal Structure, Fluorescence Property and Theoretical Calculation of the Zn(II) Complex with o-Aminobenzoic Acid and 1,10-Phenanthroline
Zhongyu Zhang, Caifeng Bi*, Yuhua Fan*, Xia Zhang, Nan Zhang, Xingchen Yan, Jian Zuo
Zn(II) complex, Crystal structure, Fluorescence, Quantum chemistry calculation
A novel complex [Zn(phen)(o-AB)2] [phen: 1,10-phenanthroline o-AB: o-aminobenzoic acid] was synthesized and characterized by elemental analysis and X-ray diffraction single-crystal analysis. The crystal crystallizes in monoclinic, space group P2(1)/c with a = 7.6397(6) Å, b = 16.8761(18) Å, c = 17.7713(19) Å, α = 90°, β = 98.9570(10)°, γ = 90°, V = 2.2633(4) nm3, Z = 4, F(000) = 1064, S = 1.058, Dc = 1.520 g·cm−3, R1 = 0.0412, wR2 = 0.0948, μ = 1.128 mm−1. The Zn(II) is six coordinated by two nitrogen and four oxygen atoms from the 1,10-phenanthroline and o-aminobenzoic acid to furnish a distorted octahedron geometry. The complex exhibits intense fluorescence at room temperature. Theoretical studies of the title complex were carried out by density functional theory (DFT) B3LYP method. CCDC: 898291.
1697 - 1702
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