Chemical Sensors : Modelling the Photophysics of Cation Detection by Organic Dyes
type: Dataset
contact point: Organization
  fn: CCSD
keyword: relations-structure-proprietes-optiques
keyword: rational-design
keyword: cation-detection
keyword: quantum-chemical-calculations
keyword: chimie-quantique
keyword: theses
keyword: chromoionophore
keyword: infoeu-reposemanticsdoctoralthesis
keyword: fiber-optic-sensor
keyword: structure-optical-properties-relationships
keyword: chimothechemical-sciencesother
keyword: detection-de-cation
keyword: capteur-a-fibre-optique
landing page: https://theses.hal.science/tel-00918201
description: The increasing presence of various substances in our environment has brought abouta growing need for rapid emergence of new materials and devices in the quest forefficient and reliable chemical sensors. Massive technological progress have madeavailable an extensive range of technical tools to serve their development, accountingfor the requirements to be fulfilled (selectivity, quick response..). In this context,quantum chemistry methods provide a fundamental understanding of the processes atstake in the detection of chemical species and allow for rational design of sensingmaterials. Certain organic molecules can be extensively functionalised and thusconstitute an evident starting point owing to the tunability of their propertiesprovided by appropriate choice of structural modifications. The versatility of somechromophores associated to the selectivity offered by receptor units constitute theresearch playground for the development of ever better chemosensors.The present research aims at the rational development of chromoionophores for thecomplexation of cations, combining computational chemistry methods with basicspectroscopic characterisation. Using Density Functional Theory (DFT) and its timedependentextension (TD-DFT), two main aspects were treated, namely therelationship between molecular structure and optical properties of organicchromophores featuring valuable characteristics, and the complexation phenomenon.Photophysics of Zn2+ ion detection were more specifically studied, and recognitionwas demonstrated with both quantum-chemical calculations and experiments,accounting for the future integration of the chemical sensor in an optical fibre device.
identifier: NNT: 2013BOR14856
issued: 2026-05-07T19:53:40.779269
language: en
modified: 2026-05-07T19:53:40.779273

Chemical Sensors : Modelling the Photophysics of Cation Detection by Organic Dyes
type: Distribution
access URL: https://theses.hal.science/tel-00918201
format: HTML
issued: 2026-05-07T19:53:40.780905
modified: 2026-05-07T19:53:40.764415

test_moissonnage_selune
type: Agent