Quatum chemical studies on molecular structure and reactivity descriptors of some p-nitrophenyl tetrathiafulvalenes by density functional theory (DFT)

International audienc

Molecular Structure, HOMO-LUMO, MEP and Fukui Function Analysis of Some TTF-donor Substituted Molecules Using DFT (B3LYP) Calculations

International audienc

Molecular Structure, HOMO-LUMO, MEP and Fukui Function Analysis of Some TTF-donor Substituted Molecules Using DFT (B3LYP) Calculations

International audienc

Molecular structure, hyperpolarizability, NBO and Fukui function analysis of a serie of 1,4,3,5-oxathiadiazepane-4,4-dioxides derived of proline

International audienc

Quatum chemical studies on molecular structure and reactivity descriptors of some p-nitrophenyl tetrathiafulvalenes by density functional theory (DFT)

International audienc

Theoretical analysis and molecular orbital studies of a series of 1,4,3,5-oxathiadiazepane-4,4-dioxides derived of sarcosine

International audienc

Characterization of the anion-ordering transition in (TMTTF)2ReO4 by x-ray absorption and photoemission spectroscopies

National audienceWe have characterized the electronic structure of single crystals of the organic quasi-one-dimensional salt (TMTTF)2ReO4 (TMTTF=tetramethyl-tetrathiafulvalene) by x-ray-absorption near-edge spectroscopy and x-ray photoemission spectroscopy using synchrotron radiation under low-intensity conditions (single-bunch ring operation mode) in order to strongly reduce detrimental beam-induced damage. The observed differences in spectra taken at T=116 K and T=207 K are ascribed to the anion-ordering transition, which takes place at 155 K. It is proposed that the ordering transition driven by the anions perturbs the structural organization of the organic stacks, increasing the overlap of the -type orbitals through dimerizatio

Quantum chemical studies on molecular structure and reactivity descriptors of a series of trimethyltetrathiafulvalene functionalized by conjugated substituent.

International audienc

Quantum chemical studies on molecular structure and reactivity descriptors of a series of trimethyltetrathiafulvalene functionalized by conjugated substituent.

International audienc