| Full text | |
| Author(s): |
Galembeck, Sergio E.
[1]
;
Orenha, Renato P.
[2]
;
Madeira, Rafael M.
[1]
;
Peixoto, Leticia B.
[2]
;
Parreira, Renato L. T.
[2]
Total Authors: 5
|
| Affiliation: | [1] Univ Sao Paulo, Dept Quim, Fac Filosofia Ciencias & Letras Ribeirao Preto, Av Bandeirantes 3900, BR-14040901 Ribeirao Preto, SP - Brazil
[2] Univ Franca UNIFRAN, Nucleo Pesquisas Ciencias Exatas & Tecnol, Av Dr Armando Salles Oliveira 201, BR-14404600 Franca, SP - Brazil
Total Affiliations: 2
|
| Document type: | Journal article |
| Source: | Journal of the Brazilian Chemical Society; v. 32, n. 7, p. 1447-1455, JUL 2021. |
| Web of Science Citations: | 0 |
| Abstract | |
The interpretation of the distortions of the electron distribution in [2,2]cyclophanes (22-CPs) is controversial. Some studies indicate that there is an accumulation of electron density (ρ) outside the cavity of 22-CPs. The nature of through-space (ts) interaction is still under debate. The relative importance of ts and through-bond (tb) is an open question. In an attempt to clarify these points, we have investigated five 22-CPs and their corresponding toluene dimers by molecular orbitals analysis, electron density difference analysis, some topological analysis of ρ (quantum theory of atoms in molecules (QTAIM), electron localization function (ELF) and noncovalent interactions (NCI)), and energy decomposition analysis with natural orbitals for chemical valence (EDA-NOCV). ρ is concentrated inside the inter-ring region. All the analyses indicated that ts is predominant. The ts is composed by attractive dispersion and Pauli repulsion, with a small covalent contribution. Except for 1 and 6, all the compounds present inter-ring bond paths. (AU) | |
| FAPESP's process: | 08/02677-0 - Computational Study of the interaction between HIV-1 reverse transcriptase non-nucleoside inhibitors with amino acids of the inhibitory site |
| Grantee: | Sergio Emanuel Galembeck |
| Support Opportunities: | 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 Opportunities: | Scholarships in Brazil - Post-Doctoral |
| 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 Opportunities: | Research Grants - Young Investigators Grants |
| FAPESP's process: | 17/04856-8 - Intra and intermolecular interactions in cyclophanes |
| Grantee: | Sergio Emanuel Galembeck |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 14/50265-3 - Distribution and metabolism of natural and synthetic xenobiotics: from the comprehension of reactional process to tissue imaging generation |
| Grantee: | Norberto Peporine Lopes |
| Support Opportunities: | BIOTA-FAPESP Program - Thematic Grants |