A perspective on the nature of cation-π interactions

Trapping Ca+ inside a molecular cavity: computational study of the potential energy surfaces for Ca+-[n]cycloparaphenylene, n = 5–12

“…24 There are several previous studies of alkali metal ions interacting with benzene, as they form a prototypical system that is sensitive to polarization and dispersion of the benzene p electron cloud. [25][26][27] In particular, a recent study by Savarese et al compared a range of computational methods and dispersion corrections on Li + -benzene complexes and showed that for some methods, such as DFT B3LYP, the inclusion of an empirical dispersion correction resulted in qualitative and quantitative differences from the reference CCSD(T) complete basis set (CBS) 28 limit. 29 This result prompted us to study the M + -benzene (Bz) complex using computational methods capable of being extended to the large nanohoop cavities.…”

Investigations on the role of cation-π interactions in active centers of superoxide dismutase

“…These calculations clearly indicate that an effective cation-π interactions can be realized across a wider There are numerous factors that energy of cation-π interaction could depend on: size and electronic structure of the cation, nature of the π-ligand, the directionality and interplay with other noncovalent interactions. 7 The calculated energies of optimized cation-π interaction pairs range between -451.9 and +20.9 kJ mol -1 , with a most populated bin at -4.2 to -29.3 kJ mol -1 (Fig. 5).…”

“…1 Cation- interactions, as an ensemble of noncovalent attraction, play an important role in many areas ranging from molecular biology to materials design. [2][3][4][5][6][7] In biology, consenting cations can be found in the basic side chains of proteins, as well as in many different ligands, toxins, other small molecules, or even ions that might closely interact with the protein. Similarly, the -electron partner in a cation- interaction can be provided either by aromatic side chains (Phe, Tyr, or Trp), or by an aromatic moiety of an interacting ligand.…”

Synthesis, Antifungal Activity and Molecular Docking Study of 1,3,4-Thiadiazole-Urea Compounds Containing gem-Dimethylcyclopropane Ring Structure

“…The introduction of groups on the benzene ring can modulate the size of dipoles in π-system to influence the strength of cation-π interaction. [40] To explore further the relationship between cation-π interaction and antifungal activity, the calculation of charge distribution and electrostatic potentials (ESPs) distribution of benzene ring in compounds 7i (R＝p-Br), 7c (R＝p-Cl), and 7k (R＝p-F) were subsequently performed by Gaussian 09, Multiwfn 3.7, [41][42] and VMD 1.9.3 [43] software. The results were presented in Table 4 and Figure 7.…”