Self-assembly structures of 1H-indazoles in solution and solid phases: A vibrational (IR, FarIR, Raman and VCD) and computational study
1H-indazoles are good candidates to study phenomena of molecular association and spontaneous resolution of chiral compounds. Thus, because the 1H-indazoles can crystallize forming dimers, trimers or catemers, depending on their structure and the phase where they are, the difficulty of the experiment...
| Autores: | , , , , , , |
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| Formato: | artículo |
| Estado: | Versión borrador |
| Fecha de publicación: | 2013 |
| País: | España |
| Recursos: | Universidad de Jaén |
| Repositorio: | RUJA. Repositorio Institucional de la Producción Científica de la Universidad de Jaén |
| OAI Identifier: | oai:ruja.ujaen.es:10953/4566 |
| Acesso em linha: | https://hdl.handle.net/10953/4566 |
| Access Level: | acceso abierto |
| Palavra-chave: | Chirality Density functional calculations Hydrogen bonds Quantum chemistry Vibrational spectroscopy |
| Resumo: | 1H-indazoles are good candidates to study phenomena of molecular association and spontaneous resolution of chiral compounds. Thus, because the 1H-indazoles can crystallize forming dimers, trimers or catemers, depending on their structure and the phase where they are, the difficulty of the experimental analysis of the structure of the family of 1H-indazoles is clear. This lead to contemplate several questions: How can we determine the presence of different structures of a determined molecular species if they change according to the phase? Could these different structures be present in the same phase simultaneously? How can it be determined? In order to shed light on these questions, we outline a very complete strategy by using different techniques of vibrational spectroscopy sensitive (VCD) and not sensitive (IR, FarIR and Raman) to the chirality together with quantum chemical calculations. |
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