Synthesis, Structure, and Characterization of an Organic Compound Based on 3-Nitrobenzoic Acid Moiety

Abstract

An organic compound 5,5’dithio-bis-2-nitrobenzoic formate, formulated as C₁₆H₁₂N₂O₈S₂ (1) has been synthesized and characterized by elemental analysis, IR, UV, transmission Raman spectroscopy, and X-ray single crystal diffraction. It crystallizes in a monoclinic system, space group P_–1 , with a = 8.041(2), b = 10.036(3), c = 11.340(3) Å, V = 876.8 ų. The π-π stacking interactions propagate the compound unit into a trimer structure, and these trimers are further linked by intermolecular π-π stacking interactions into the two-dimensional supramolecular network. Compound 1 displays strong photoluminescent properties in the liquid state, as well as the obvious Raman shift.

Keywords:

• density functional theory calculations
• dithio compound
• luminescent property
• X-ray single structure

Acknowledgments

The authors gratefully acknowledge financial support of this work by the National Natural Science Foundation of China (Nos. 21071074 and 21073082), the tackle key problem of science and technology Project of Henan Province (No 102102210450), and the Foundation of Education Committee of Henan province, China (No 2010A150016).