The usefulness of energy decomposition schemes to rationalize host-guest interactions

Author(s)

Caramori, Giovanni F. ^[1] ; ostrom, Ina ^[1] ; Ortolan, Alexandre O. ^[1] ; Nagurniak, Glaucio R. ^[1] ; Besen, Vitor M. ^[1] ; Munoz-Castro, Alvaro ^[2] ; Orenha, Renato P. ^[3] ; Parreira, Renato L. T. ^[3] ; Galembeck, Sergio E. ^[4]

Affiliation

^[1] Univ Fed Santa Catarina, Dept Chem, BR-88040900 Florianopolis, SC - Brazil

^[2] Univ Autonoma Chile, Lab Quim Inorgan & Mat Mol, Fac Ingn, Llano Subercaseaux 2801, Santiago - Chile

^[3] Univ Franca, Nucleo Pesquisas Ciencias Exatas & Tecnol, BR-14404600 Franca, SP - Brazil

^[4] Univ Sao Paulo, Dept Quim, Fac Filosofia Ciencias & Letras Ribeirao Preto, Av Bandeirantes 3900, BR-1404090 Ribeirao Preto, SP - Brazil

• Document type: Review article
• Source: DALTON TRANSACTIONS; v. 49, n. 48, p. 17457-17471, DEC 28 2020.
• Web of Science Citations: 0

Abstract

This perspective focuses on the crucial role that energy decomposition schemes play in elucidating the physical nature of non-covalent interactions in supramolecular systems, particularly from the point of view of host-guest systems stabilized by non-covalent interactions, which are fundamental to molecular recognition. The findings reported here reveal the robustness and practical application of methods such as EDA-NOCV in rationalizing molecular recognition situations in systems such as calixarenes, cyclophanes and other box-shaped hosts, capable of incorporating different chemical species as anions and PAHs. We expect that the discussed cases in this perspective can be viewed as an initial assessment for the multidimensional nature of the weak interactions underlying supramolecular aggregations, which can be recognized in a plethora of different structures constantly synthesized and characterized by chemists around the world. (AU)

• FAPESP's process: 17/04856-8 - Intra and intermolecular interactions in cyclophanes
• Grantee: Sergio Emanuel Galembeck
• Support type: Regular Research Grants
• FAPESP's process: 17/24856-2 - The Mechanism of the Substitution Reaction of the Ligand Nitrosyl by Aqua in Ruthenium Coordination Compounds
• Grantee: Renato Pereira Orenha
• Support type: Scholarships in Brazil - Post-Doctorate
• FAPESP's process: 11/07623-8 - The use of quantum-mechanical methods to study the bonds and chemical interactions in self-organizing systems with applications in catalysis, medicinal chemistry, electrochromism, energy storage and conversion
• Grantee: Renato Luis Tame Parreira
• Support type: Research Grants - Young Investigators Grants