ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Study on geometry and chemical activity of twisted cucurbit[13]uril based on density functional theory

Yan Lin, Yan-lin Tang, Dan Yang, and Jun-hong Su

Department of Photoelectric Engineering, Xi’an Technological University, Xi’an, China

E-mail: 572442382@qq.com

Received: 19 July 2021  Accepted: 22 February 2022

Abstract:

Density functional theory (DFT) has been applied to explore the geometry and chemical activity at the b3lyp/6-311g(d) level. The calculation results of geometry show that the central cavity of tQ[13] is twisted by four glycoluril units, and two identical side cavities are twisted by nine glycoluril units. It is predicted that the electrophilic active sites are distributed on the three glycoluril units at the top of the side cavity, whereas the electrophilic activity cover the entire central cavity. The nucleophilic active site and electrophilic active site of tQ[13] are located in different cavities, which means that the chemical environment of the side cavity and the center cavity are different. This work can provide a new theoretical perspective for further study of tQ[n].

Keywords: Twisted cucurbit[13]uril; Structural parameter; Orbital-weighted Fukui function; Molecular frontier orbit; Molecular electrostatic potential

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-022-02146-8

Chemical Papers 76 (7) 4033–4040 (2022)