Density Function Theory Study on the Recognition of the Urea-Based Involving Bromine Derivation Receptor for the Halogen Anions

Kun Yuan; Hui Xue Li; Huian Tang; Yuan Cheng Zhu

doi:10.4028/www.scientific.net/AMM.328.850

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vol. 328Density Function Theory Study on the Recognition...

Density Function Theory Study on the Recognition of the Urea-Based Involving Bromine Derivation Receptor for the Halogen Anions

Abstract:

The recognition mechanism of the urea-based involving Br derivation receptor (A) for the halogen anions through hydrogen bond and halogen bond was discussed by the density function Becke, three-parameter, Lee-Yang-Parr (B3LYP) method. The results showed that the guest-host recognition was performed by using four coordination weak bonds, which include two N-H...X hydrogen bonds and two C-Br...X halogen bonds (X= F^-,Cl^-,Br^- and I^-). The calculated interaction energies (ΔE_CP) with basis set super-position error (BSSE) correction of the four systems are-3.95, -82.43, -70.86 and 992.63 kJmol^-1, respectively. So, the urea-based derivation receptor (A) presents the best recognition capable for the Br^-and Cl^-, and it can not recognize the I^- in the same condition. Natural bond orbital theory (NBO) analysis has been used to investigate the electronic behavior and property of the red-shift N-H...X hydrogen bonds and two blue-shift C-Br...X halogen bonds in the A...X^-systems.

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Periodical:

Applied Mechanics and Materials (Volume 328)

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850-854

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.328.850

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Online since:

June 2013

Authors:

Kun Yuan, Hui Xue Li, Huian Tang, Yuan Cheng Zhu

Keywords:

Guest-Host Recognition, Halogen Anions, Urea-Based Derivation Receptor, Weak Bond

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References

[1] Kilah N L, Wise M D, Serpell C J, et al. J. Am. Chem. Soc. Vol. 132(2010), p.11893

Google Scholar

[2] Gale P A. Chem. Soc. Rev. Vol. 39(2010), p.3746

Google Scholar

[3] Tu N N, Wolfgang W, Khalil A A, et al. J. Am. Chem. Soc. Vol.133 (2011), p.20688

Google Scholar

[4] Michael G. Chudzinski, Corey A. et al. J. Am. Chem. Soc. Vol. 133(2011), p.10559

Google Scholar

[5] Boys S F, Bernardi F. Mol. Phy.Vol. 19(1970), p.553

Google Scholar

[6] Reed A E, Curtiss L A, Weinhold F. Chem. Rev. Vol. 88(1988), p.899

Google Scholar

[7] Glendening E D, Badenhoop J K, Reed A E, et al. Natural bond orbital program. Version 5.0. Madison, WI: Theoretical Chemistry Institute, University of Wisconsin, （2001）

Google Scholar

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

Google Scholar