Intra and intermolecular interactions in cyclophanes

• Grant number: 17/04856-8
• Support Opportunities: Regular Research Grants
• Start date: April 01, 2019
• End date: March 31, 2021
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Sergio Emanuel Galembeck
• Grantee: Sergio Emanuel Galembeck
• Host Institution: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto (FFCLRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil
• Associated researchers: Marina Pelegrini ; Renato Luis Tame Parreira ; Renato Tinós

Abstract

In this project we will study the electronic structure and the inter- and intermolecular interactions in cyclophanes of different sizes, by use of electronic density analysis, energy decomposition techniques, as well as the analyse the aromaticity of the studied systems. Initially, the 2,3 cycloalkanes will be studied to clarify the role of through space and through bond interactions in the properties of these compounds. The exocyclic complexes of these compounds with RuNO and FeCo should be addressed. Also, electronic spectra, excited states and chemical bonding should be studied. After obtaining a deep understanding of these systems, we should analyze the chemical bonding and aromaticity of polycationic macrocycles (MPs), systems with immense scientific and technological importance. The changes caused by the variation of the oxidation states of the MPs and their interaction with charge donor or acceptor compounds should be studied. (AU)

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

PELEGRINI, M.; GALEMBECK, SERGIO E.. nderstanding the Fe-CO bond through the electronic structure of Fem+(CO)(6-n)L-n, m=2, 3, n=0-3, L = Cl-, Br-, H2O or NH. Journal of Molecular Modeling, v. 27, n. 5, MAY 2021. (17/04856-8, 08/02677-0, 14/50265-3, 12/50666-2)

CARAMORI, GIOVANNI F.; OSTROM, INA; ORTOLAN, ALEXANDRE O.; NAGURNIAK, GLAUCIO R.; BESEN, VITOR M.; MUNOZ-CASTRO, ALVARO; ORENHA, RENATO P.; PARREIRA, RENATO L. T.; GALEMBECK, SERGIO E.. The usefulness of energy decomposition schemes to rationalize host-guest interactions. DALTON TRANSACTIONS, v. 49, n. 48, p. 17457-17471, DEC 28 2020. (17/04856-8, 17/24856-2, 11/07623-8)

GALEMBECK, SERGIO E.; ORENHA, RENATO P.; MADEIRA, RAFAEL M.; PEIXOTO, LETICIA B.; PARREIRA, RENATO L. T.. Through-Bond and Through-Space Interactions in [2,2]Cyclophanes. Journal of the Brazilian Chemical Society, v. 32, n. 7, p. 1447-1455, JUL 2021. (08/02677-0, 17/24856-2, 11/07623-8, 17/04856-8, 14/50265-3)