Theoretical Characterization of New Frustrated Lewis Pairs for Responsive Materials

In recent years, responsive materials including dynamic bonds have been widely acclaimed due to their expectation to pilot advanced materials. Within these materials, synthetic polymers have shown to be good candidates. Recently, the so-called frustrated Lewis pairs (FLP) have been used to create responsive materials. Concretely, the activation of diethyl azodicarboxylate (DEAD) by a triphenylborane (TPB) and triphenylphosphine (TPP) based FLP has been recently exploited for the production of dynamic cross-links. In this work, we computationally explore the underlying dynamic chemistry in these materials, in order to understand the nature and reversibility of the interaction between the FLP and DEAD. With this goal in mind, we first characterize the acidity and basicity of several TPB and TPP derivatives using different substituents, such as electron-donating and electron-withdrawing groups. Our results show that strong electron-donating groups increase the acidity of TPB and decrease the basicity of TPP. However, the FLP–DEAD interaction is not mainly dominated by the influence of these substituents in the acidity or basicity of the TPB or TPP systems, but by attractive or repulsive forces between substituents such as hydrogen bonds or steric effects. Based on these results, a new material is proposed based on FLP–DEAD complexes.This research was funded by Eusko Jaurlaritza grant number IT1254-19

Industria farmazeutikoak ingurumenean duen inpaktua murrizteko estrategiak

Industria farmazeutikoa, bere ekoizpen-bolumena kontuan izanda, gehien kutsatzen duten industriako sektoreen artean kokatzen da. Hori dela eta, lan honetan, egun martxan dagoen Nazio Batuen Erakundearen (NBE) 2030 Agendarekin lerrokatuz, eta bertan aipatzen diren helburuak betetzeko asmoz, industria farmazeutikoak ingurumenean duen inpaktua murrizteko hainbat estrategia aztertuko dira, arreta medikamentuen ekoizpenari jarriz batez ere. Lehenik, ekoizpen iraunkorra bultzatu nahian, disolbatzaile edo eszipiente organikoak fluido superkritiko eta likido ionikoen bidez ordezkatzea proposatuko da. ondoren, medikamentu edo materia organikoek ingurune urtarrean duten bilakaera aztertuko da. Horren konponbide gisa eta baliabide hidrikoen eraginkortasuna bultzatuz, oxidazio-teknika bidezko erreakzioen erabilera proposatuko da, ur-hondakinen tratamenduan konposatu kimikoak ezabatu ahal izateko. Horrez gain, eta egungo aldaketa klimatikoak ingurumenean duen inpaktua aintzat hartuz, berotegi-efektua duten gasen isurketa murrizteko energia berriztagarrien erabilera bultzatu eta erabiltzen den energiaren efizientziaren hobekuntzarako hainbat estrategia aipatuko dira. Horretaz gain, beste zenbait etapa ere dira, medikamentua sortzen denetik medikamentua birziklatua izan arte. Hortaz, ekoizpen eta kontsumo arduratsuago baten bila, etapa horietako inpaktua ere murriztea beharrezkoa litzateke, medikamentuen kutxen diseinua aldatuz, kutxa ekologikoagoak lortzeko eta garraiorako furgoneta ekologikoen erabilera bultzatuz, besteak beste. Amaitzeko, industria farmazeutikoa I+G+b-n gehien inbertitzen duen sektorea dela aintzat hartuz, hausnarketa txiki bat egiten da, baliabide eta teknologia horiek etorkizunean ekar ditzaketen onurak azpimarratuz.; The pharmaceutical industry, in terms of the volume of production it handles, is among the most polluting industrial sectors. Therefore, in line with the current United Nations (UN) Agenda 2030, and in order to meet the objectives set out therein, in this work we will examine various strategies to reduce the environmental impact of the pharmaceutical industry, focusing especially on drug production. First, in an attempt to promote sustainable production, replacement of organic solvents or excipients with supercritical fluids and ionic liquids is proposed. Next, the evolution of drugs or organic matter in the aquatic environment will be examined. As a solution to this, and by promoting the efficiency of water resources, the use of oxidation technique-based reactions will be proposed to eliminate chemical compounds in the treatment of waste water. In addition, and taking into account the impact of current climate change on the environment, several strategies based on promoting the use of renewable energy will be analysed, in order to reduce the emission of greenhouse gases and improve the efficiency of the energy used. Additionally, other stages of the production are also examined, from the time the drug is created until the drug is discarded and recycled. Therefore, in pursuit of a more responsible production and consumption model, it would also be necessary to reduce the impact of these stages by changing the design of medicine boxes, achieving greener packaging and encouraging the use of environmentally friendly transport, among others. Finally, given that the pharmaceutical industry is the sector that invests the most in R and D and I, a small reflection is made, highlighting the benefits that these resources and technologies can bring in the future