Quantum chemical investigation of excited molecules used on producing renewable fuels
||Quantum chemical investigation of excited molecules used on producing renewable fuels|
||SNIC Small Compute|
||Leandro Cid Gomes <firstname.lastname@example.org>|
||2022-12-21 – 2024-01-01|
The project focus is to render information on two different studies of substrates and catalysts used on the production of renewable fuels.
(1) The triplet excited states of conjugated dienes will be continued, as it was studied in a previous project. The present investigation will continue to be focused on different small conjugated dienes as that can be photobiologically produced by cyanobacteria and later be transformed into renewable fuels by photochemical routes. The main purpose is to evaluate the reaction mechanism and the influence of the different structures on the reactivities by using DFT calculations.
(2) The excited state (anti)aromaticity of photoacids derived from tropylium and anylinium units will be computationally studied in order to evaluate these compounds as catalysts in coupling reaction of biomolecules for production of renewable fuels.
DFT/TDDFT calcuations will be applied on both studies in order to get information on spin density, geometry and energy of the excited states (singlet and triplet), as well as calculation of aromaticy indices.
With this information in hand, it will be possible to predict which molecules are the best candidates for photosensitized chemical reactions towards renewable liquid fuels (1) and to assess the influence of excited state (anti)aromaticity in photocatalysts (2).