MP2 study of cooperative effects between cation–π, anion–π and π–π interactions

Functional molecules and materials by π‐Interaction based quantum theoretical design

“…For example, stacking of hexafluorobenzene with the p electronic cloud of the benzene ring in the benzene-F 2 complex stabilizes the complex by changing its binding energy from 12.8 kcal/mol to 26.5 kcal/mol. [76] The additivity of anionp interaction is well demonstrated in complexes between Cl 2 / Br 2 anions and s-triazine. Accordingly, the binding energies of Br 2 anion to s-triazines, binary and ternary sandwich complexes are 25.0, 210.2, and 221.7 kcal/mol, respectively.…”

“…[71] Other alternative ways to strengthen the anion-p interaction (Fig. 8) are to introduce (a) a positive charge on the p system (increasing interaction energy up to 294.4 kcal/mol for tropylium cation-fluoride system at the RI-MP2/6-3111G** level), [72] (b) additivity of the anion-p interaction, [73] (c) cation-p-anion interaction [74,75] and (d) p-p cooperative effect [76] or p-p -anion interactions. For example, stacking of hexafluorobenzene with the p electronic cloud of the benzene ring in the benzene-F 2 complex stabilizes the complex by changing its binding energy from 12.8 kcal/mol to 26.5 kcal/mol.…”

“…The calculated binding energy of calix [5]imidazolium with C 60 fullerene at B97-D3/TZV2P changes from 21.0 kcal/mol in gas phase to 14.0 kcal/mol in aqueous solution using conductor-like screening model (COSMO). [76] Recognition of aromatic molecules and nucleobases using pstacking interactions is of particular interests for researches in DNA sequencing, [83,84] DNA sensing, [85] and drug delivery fields. [86] Graphene is a promising candidate in these applications among other various polycyclic aromatic hydrocarbons because of its sensitivity in interaction with other carbon-based materials.…”

[2+2] Photodimerization and photopolymerization of diphenylhexatriene crystals utilizing perfluorophenyl–phenyl stacking interactions

“…The offset for the stacking molecules in crystal 3 is larger than those in 1 and 2/3 [26], as a result of weak C 6 F 5 Á Á ÁC 6 F 5 intermolecular interactions relative to C 6 F 5 Á Á ÁC 6 H 5 interactions [34] (Fig. 2).…”

Cooperativity between the Dihydrogen Bond and the N⋅⋅⋅HC Hydrogen Bond in LiH–(HCN)nComplexes

“…[15][16][17] Recently, there has been great interest in the cooperativity between different types of interactions. [18][19][20][21][22][23][24][25] Escudero and coworkers have reported experimental [18] and theoretical [19,20] evidence of an interesting synergetic effect between anion-p and p-p interactions. They also demonstrated that synergetic effects are present in complexes where cation-p and hydrogen bonding interactions coexist.…”