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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Helicenes as Molecular Tweezers in the Formation of Cation- Complexes. Bonding and Circular Dichroism Properties from Relativistic DFT Calculations

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Author(s):
Ortolan, Alexandre O. [1] ; Caramori, Giovanni F. [1] ; Parreira, Renato L. T. [2] ; Munoz-Castro, Alvaro [3]
Total Authors: 4
Affiliation:
[1] Univ Fed Santa Catarina, Dept Quim, Campus Univ Trindade, CP 476, BR-88040900 Florianopolis, SC - Brazil
[2] Univ Franca, Nucleo Pesquisa Ciencias Exatas & Tecnol, BR-14404600 Franca, SP - Brazil
[3] Univ Autonoma Chile, Grp Quim Inorgan & Mat Mol, Fac Ingn, Santiago - Chile
Total Affiliations: 3
Document type: Journal article
Source: ChemPhysChem; v. 19, n. 18, p. 2321-2330, SEP 18 2018.
Web of Science Citations: 3
Abstract

Helicene ligands possess a unique helicoidal -conjugated framework providing high optical rotation values. This has stimulated a growing interest in helicene derivatives as building blocks, which has triggered the development of simple strategies to tune their properties. In this context, we evaluated the formation of cation- complexes derived from {[}6]- and {[}7]helicene, involving Sn2+, Cd2+, and In+ in addition of Ag+, which appears as a plausible modification of such helicoidal structure. The nature of the cation- interaction in the studied helicene complexes exhibits a covalent character, accounting for ligand -donation to 5s and 5p empty orbitals of the involved cations. Furthermore, the evaluation of their optical activity exhibits notorious modification patterns in the circular dichroism spectrum, suggesting that the modifications of the optical activity are dependent on the nature of the cation and its related charge state. Thus, the plausible formation of new cation- complexes derived from helicene ligands, as discussed here, may lead to the characterization of novel species expanding the chemistry of helicene metal complexes to even to larger helicene units. We believe that the present study may open new avenues in the formation of cation- helicene complexes. (AU)

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