Isolamendu molekularrean oinarritutako gas faseko espektroskopiaren abantailak antrazenoan oinarritutako polimeroaren karakterizazioan

Abstract

Understanding the origin of physical-chemical properties of molecules is crucial for the development of new materials. However, due to the limitations of conventional experimental techniques, this is not an easy goal to achieve. The accuracy required to overcome this challenge is available through isolated-phase studies. In this case, the intrinsic properties of a new family of a high conductance foldamer based on anthracene monomers have been studied by means of RIDIRS (Resonant Ion Dip Infrared Spectroscopy) laser spectroscopy and supersonic expansion. The comparation between the inherent infrared experimental spectrum of the isolated molecules and DFT (Density-functional theory) calculations has determined the predominance of the π-π interactions between anthracene monomers, which underlines the effectiveness of laser spectroscopy as a great complement to other characterisation techniques.; Molekulen propietate fisiko-kimikoen jatorria ezagutzea ezinbestekoa da material berrien garapenerako. Hala ere, teknika esperimental konbentzionalen mugak direla eta, aipatutako helburua betetzea ez da erraza. Erronka hau gainditzeko beharrezkoa den zehaztasuna egoera isolatutako ikasketetan eskuragarri dago. Kasu honetan, konduktantzia altua aurkezten duen antrazeno unitatez osatutako foldameroen familia berriaren propietate intrintsekoak aztertu dira egoera isolatutako RIDIRS (Resonant Ion Dip Infrared Spectroscopy) laser-espektroskopia eta espantsio supersonikoak erabiliz. Modu horretan, isolatutako molekulen berezko infragorri espektro esperimentala eta DFT (Density-functional theory) kalkuluen emaitzak konparatu dira antrazeno monomeroen arteko π-π elkarrekintzen nagusitasuna determinatu ahal izateko. Horren ondorioz, laser-espektroskopia gainerako karakterizazio-teknikentzako osagarri ezin hobea dela egiaztatu da.