Hydrogen Bond Energies and Cooperativity in Substituted Calix[n]arenes (n= 4, 5)

Abstract

Hydrogen-bonded interactions in para-substituted calix[n]arenes (CX[n]) (n = 4, 5) and their thia analogues are analyzed using the recently proposed molecular tailoring approach. The cooperative contribution toward the hydrogen-bonding network within the CX[5] host is shown to be nearly 5 times larger than that in its thia analogue. Hydrogen bond strengths in the O-H···O network are enhanced on substitution of an electron-donating group. The cooperativity contributions are reflected in the electron density at the bond critical point in the quantum theory of atoms in molecules.

Modulation of hydrogen bonding upon ion binding: Insights into cooperativity

“…All the above mentioned studies reveal how hydrogen bonding interactions lend stability in the context of metal coordination in the associated solvent clusters. However, to our knowledge there are no quantum chemical studies available which provide reliable quantitative information and probe the reciprocal effect of how the hydrogen bond strength and cooperativity can be altered in the presence of ions. An important facet of hydrogen bonding is its associated cooperativity .…”

Enhancement of Iodine–Hydride Interaction by Substitution and Cooperative Effects in NCX–NCI–HMY Complexes

“…Halogen bonding exhibits cooperative effect with itself and other types of interactions. [25][26][27][28][29][30][31][32][33][34][35][36][37] Such effect can regulate the strength of halogen bonding.…”

Hydrogen-bonded glycine–HCN complexes in gas phase: structure, energetics, electric properties and cooperativity

“…The cooperativity effect, increase in stability of a cluster that can be attributed to non-additive effects of having multiple H-bonds in the system, is being widely discussed for H-bonded biomolecular systems in recent years [58][59][60][61][62][63][64]. The cooperativity ( E CE N ) is calculated in this work using the following definition [12,62]:…”