Chemical Sensors : Modelling the Photophysics of Cation Detection by Organic Dyes
type: Dataset
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.
landing page: https://theses.hal.science/tel-00918201
identifier: NNT: 2013BOR14856
keyword: capteur-a-fibre-optique
keyword: cation-detection
keyword: chimie-quantique
keyword: chimothechemical-sciencesother
keyword: chromoionophore
keyword: detection-de-cation
keyword: fiber-optic-sensor
keyword: infoeu-reposemanticsdoctoralthesis
keyword: quantum-chemical-calculations
keyword: rational-design
keyword: relations-structure-proprietes-optiques
keyword: structure-optical-properties-relationships
keyword: theses
issued: 2026-05-07T19:53:40.779269
modified: 2026-05-07T19:53:40.779273
language: en
contact point: Organization
  fn: CCSD

test_moissonnage_selune
type: Agent

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