| Grant number: | 17/50157-4 |
| Support Opportunities: | Regular Research Grants |
| Start date: | April 01, 2018 |
| End date: | March 31, 2020 |
| Field of knowledge: | Physical Sciences and Mathematics - Chemistry - Physical-Chemistry |
| Agreement: | Tianjin University |
| Mobility Program: | SPRINT - Projetos de pesquisa - Mobilidade |
| Principal Investigator: | Francisco Bolivar Correto Machado |
| Grantee: | Francisco Bolivar Correto Machado |
| Principal researcher abroad: | Hans Lischka |
| Institution abroad: | Tianjin University (TJU), China |
| Host Institution: | Divisão de Ciências Fundamentais (IEF). Instituto Tecnológico de Aeronáutica (ITA). Ministério da Defesa (Brasil). São José dos Campos , SP, Brazil |
| Associated research grant: | 17/07707-3 - Excited states and biradicalar nature of poliacenes and periacenes, AP.R |
Abstract
In this proposal, the properties of organic functionalized materials with outstanding optical properties to be used as chemical sensors, organic semiconductors, energy storage devices and in spintronic and nonlinear optics are investigated. Polycyclic aromatic hydrocarbons (PAHs) constitute outstanding examples of systems, which are currently intensively investigated for that purpose. Among these, accedes are fascinating polyromantic compounds that combine impressive semiconductor properties with an open-shell character by varying their molecular size. To make these materials applicable, their properties have to be adapted to the specific requirements. However, the increasing chemical instability related to their biradicaloid structure poses a great challenge for synthetic chemistry and their properties are often difficult to determine experimentally. Theoretical calculations is a viable alternative to characterize these compounds, which ideally require high-Ievel multireference methods to achieve reliable and consistent results. In the present project, the calculations are primarily based on the program system Columbus (Http://www.univie.ac.atlcolumbus/) to compute the open shell character of the singlet ground states and singlet- triplet splittings. The calculations will focus on several compounds, which are under consideration experimentally: indenofluorenos and fluoreneofluorenes, zethrenes, Tschitschibabin's hydrocarbon and aminyl tetraradical systems. (AU)
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