The Geometry Structures and IR Properties of the Urea-Based Derivation Functional Molecular Materials Used for the Chlorine Anion Recognition

Abstract:

The geometry structures and IR properties of the non-involving fluorine (A) and involving fluorine (B) urea-based derivation receptors used recognition for chlorine anion (Cl-) was investigated by using the density function Becke, three-parameter, Lee-Yang-Parr (B3LYP) method. The involving fluorine urea-based derivation receptor (B) presents a better recognition capable for the Cl-. In the A…Cl- recognition system, the stretch vibrational frequency of the N-H bond presents an obvious red-shift, and the red-shift value higher than 12.4 cm-1, moreover, the IR intensity increased from 8.26 km•mol-1 of the monomer to 312.12km•mol-1 of the recognition system. However, as for the C-I bonds of the halogen bond donors of the receptor molecules A and B, their stretch vibrational frequencies present the different potential shift.

• Periodical: Advanced Materials Research (Volumes 634-638)
• Pages: 37-41
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.634-638.37
• Online since: January 2013
• Authors: Kun Yuan, Yuan Cheng Zhu, Yan Zhi Liu, Hui An Tang
• Keywords: Chlorine Anion, Functional Molecular Material, Molecular Recognition, Urea Derivation

References

[1] Tu N N, Wolfgang W, Khalil A, et al. A supramolecular aggregate of four exchange-biased single-molecule magnets. J Am Chem Soc. Vol. 133(2011), p.20688

DOI: 10.1021/ja2087344

[2] Gale P A. Anion receptor chemistry: highlights from 2008 and 2009. Chem Soc Rev. Vol. 39(2010), p.3746

DOI: 10.1039/c001871f

[3] Kilah N L, Wise M D, Serpell C J, et al. Enhancement of anion recognition exhibited by a halogen-bonding rotaxane host system. J Am Chem Soc. Vol. 132 (2010), p.11893

DOI: 10.1021/ja105263q

[4] Liu Y Z, Yuan K, Lv L L, et al. The recognition mechanism of the 1, 3-di(1-phenyl-1H-tetrazole-5-thiol)-acetylphenylhydrazone tweezer receptor for the halogen anions. J At Mol Phys. Vol. 28(2011), p.809

[5] Michael G C, Corey A M, Mark S T, et al. Anion receptors composed of hydrogen- and halogen-bond donor groups: modulating selectivity with combinations of distinct noncovalent interactions. J Am Chem Soc. Vol. 133(2011), p.10559

DOI: 10.1021/ja202096f

[6] Frisch M J, Trucks G W, Schlegel H B, et al. Pittsburgh, PA: Gaussian, Inc, (2004)

[7] Hermansson K J. Blue-shifting hydrogen bonds. Phys Chem A. Vol. 106(2002), p.4695