Molecular knot with nine crossings: Structure and electronic properties from density functional theory computation

• Published in: Journal of molecular graphics & modelling Vol. 94; p. 107481
• Main Authors: Celaya, Christian A., Salcedo, Roberto, Sansores, Luis Enrique
• Format: Journal Article
• Language: English
• Published: Elsevier Inc 01.01.2020
• Subjects: DFT theory; HOMO-LUMO; Molecular knot; Reactivity; Molecular knot; Reactivity; DFT theory; HOMO-LUMO
• ISSN: 1093-3263; 1873-4243
• DOI: 10.1016/j.jmgm.2019.107481

The electronic structure of a molecule with nine-crossing composite knots 973 link denoted by the Alexander-Briggs notation (complex-1) are studied by means of theoretical methods (DFT). The most interesting feature of this kind of molecules is their capability to capture anion spices inside the cage. Stability and chemical reactivity were evaluated taking advantage of the criteria chemical hardness and chemical potential. The simulation of the infrared spectra is also included and shows the characteristic signal of the molecule in a range 1000–1600 cm−1. The frontier molecular orbitals were also analyzed. Whereas the capability to capture chlorine ion into the cavity of the complex-1 is explored by means the analysis of bond energy. Also, the electron density distribution of the chlorine complex was studied by means the quantum theory of atoms in molecules (QTAIM) formalism in order to stablish its bonding properties as well as the electron transfer between chlorine ion and complex-1 which was approached by the natural bonding orbital (NBO) and Hirshfeld charge. Ours results revels semiconductor behaviors for both compounds. [Display omitted] •The electronic structure of a molecule with nine-crossing composite knots 973 link was investigated.•The capability of the complex to capture chlorine ion into the cavity was explored.•The electron-transfer mechanism between Cl−1 atom and complex-1 was analyzed by NBO and Hirshfeld indexes.•The QTAIM analysis describe the interaction involved in the capture of the Cl−1 ion on the complex-1.