Title:	Quantum chemical investigation of excited molecules used on producing renewable fuels
DNr:	SNIC 2021/22-856
Project Type:	SNIC Small Compute
Principal Investigator:	Leandro Cid Gomes <leandroc@chalmers.se>
Affiliation:	Uppsala universitet
Duration:	2021-11-03 – 2022-12-01
Classification:	10405
Keywords:

Abstract

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 (SNIC 2020/13-56). The present investigation will be focused on different small conjugated dienes as template molecules, as to find the chemical structures that suit the best for their photosensitized dimerization, in order to provide guidance to microbial chemists who wish to produce small hydrocarbons relevant to photochemical production of renewable fuels. It will also be scope of this project the investigation of excited states of the so-called photosensitizers - the species to be used to capture light and transform it into useable energy on the chemical reactions. (2) The excited state (anti)aromaticity of tropylium derivatives 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).