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PhD offer in Marseille (France): Understanding a ... (No replies)
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Advisors: Dr. Yannick Carissan and Dr. Vijay Gopal Chilkuri
Team: Chimie ThéOrique et Modèles (CTOM)
Lab: Institut des Sciences Moléculaires de Marseille
Email :
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Full proposal (with picture): http://url.univ-amu.fr/mars_phd
Aromaticity, despite being an important concept in chemistry lacks a strict definition. Hückel’s rule of 4n+2 electrons being qualitative, a large number of indices were developed to quantify aromaticity in molecules using theoretical chemistry calculations, none of them being fully satisfactory. Nowadays, the characterization of aromaticity is done by a combination of a qualitative approach, which helps at defining circuits of electronic delocalization supported by quantitative values such as bond lengths, NICS values, or experimental evidence. We have developed a tool for visualizing aromaticity on a 3D map (IMS3D), which allows for a clear reading of its repartition over the molecule hence giving an insight of what is referred to as local aromaticity (1).
Polycyclic aromatic hydrocarbons (PAHs) present a unique challenge in that they involve states that possibly demonstrate aromatic character but also are multi-configurational involving unpaired electrons. An accurate representation of these states will permit a clearer picture of their aromatic character. To this end, a new method developed recently (selected-CI (ICE-CI)) will be used to generate accurate electronic states, which will can then be analyzed by the tools developed to visualize the aromaticity of distorted PAHs (IMS3D).
The objectives of the present PhD thesis will be two fold, first, to develop tools to perform the aromaticity analysis on accurate wavefunctions combining deterministic (ICE-CI) and stochastic methods (Variational Monte Carlo with modern neural-network based Jastrow factors). Second, developing simple but accurate models and providing quantitative understanding (via IMS3D) of the connection between the aromaticity of distorted PAHs and phosphorescence involving the first singlet (S0) and triplet (T1) states. The molecules to study will be defined together with the experimental synthesis team involved in the project. The aim is to develop simple concepts for the conception of molecules, in which luminescence can be controlled through the aromaticity of their S0 and T1 states. The suggested molecules will then be provided to our experimental team in order to give feedback to the theoretical part of the project in a constant dialogue.