NBO Analysis the Chlorine Anion Recognition Mechanism of the Urea-Based Involving Iodine and Fluorine Derivation Functional Molecular Material

Abstract:

The recognition mechanism of the urea-based non-involving fluorine (A) and involving fluorine (B) derivation receptors for the chlorine anion (Cl-) was discussed by using the density function B3LYP method. The results showed that recognition mechanism was performed by using four coordination weak bonds, which include two N-H…Cl hydrogen bonds and two C-I…Cl halogen bonds. The calculated interaction energies (ΔECP) with basis set super-position error (BSSE) correction of the two systems are -121.78 and -179.71 kJ•mol-1, respectively. So, the urea-based involving fluorine derivation receptor (B) presents the better recognition capable for the Cl-. Natural bond orbital theory (NBO) analysis has been used to investigate the electronic behavior and property of the N-H…Cl hydrogen bonds and two blue-shift C-I…Cl halogen bonds in the A…Cl- and B…Cl- recognition systems, respectively.

• Periodical: Advanced Materials Research (Volumes 634-638)
• Pages: 15-19
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.634-638.15
• Online since: January 2013
• Authors: Yan Zhi Liu, Yan Liu, Kun Yuan, Yuan Cheng Zhu
• Keywords: Functional Molecular, Recognition Mechanism, Weak Bond

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