OS vs. NS intramolecular nonbonded interactions in neutral and radical cation salts of TTF-oxazoline derivatives: synthesis, theoretical investigations, crystalline structures, and physical properties
نویسندگان
چکیده
HAL is a multi-disciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d’enseignement et de recherche français ou étrangers, des laboratoires publics ou privés. OS vs. NS intramolecular nonbonded interactions in neutral and radical cation salts of TTF-oxazoline derivatives: synthesis, theoretical investigations, crystalline structures, and physical properties Céline Réthoré, Augustin Madalan, Marc Fourmigué, Enric Canadell, Elsa B. Lopes, Manuel Almeida, Rodolphe Clérac, Narcis Avarvari
منابع مشابه
O S vs. N S intramolecular nonbonded interactions in neutral and radical cation salts of TTF-oxazoline derivatives: synthesis, theoretical investigations, crystalline structures, and physical propertiesw
Racemic and enantiopure ethylenedithio-tetrathiafulvalene-thiomethyl-oxazoline (EDT-TTF(SMe)-OX) derivatives have been synthesized. Single-crystal X-ray diffraction analyses reveal the establishment of O S nonbonded interactions, unprecedented in the TTF series, characterized by short S O distances and linear O SMe motifs. Theoretical calculations at the DFT/B3LYP level on a model molecule demo...
متن کاملOrder versus disorder in chiral tetrathiafulvalene-oxazoline radical-cation salts: structural and theoretical investigations and physical properties.
Electrocrystallization experiments with the chiral ethylenedithio-tetrathiafulvalene-methyl-oxazoline (EDT-TTF-OX) donors (R)-, (S)-, and (rac)-1 have provided two series of mixed-valence salts with the PF(6) (-) and [Au(CN)(2)](-) anions. Within each series the cell parameters are the same for the three R, S, and rac compounds, except for the space group, which is centrosymmetric triclinic P$\...
متن کاملTheoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study
The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric paramet...
متن کاملTetrathiafulvalene-based azine ligands for anion and metal cation coordination
The synthesis and full characterization of two tetrathiafulvalene-appended azine ligands, namely 2-([2,2'-bi(1,3-dithiolylidene)]-4-yl)-6-((2,4-dinitrophenyl)hydrazono)methyl)pyridine (L1) and 5-([2,2'-bi(1,3-dithiolylidene)]-4-yl)-2-((2,4-dinitrophenyl)hydrazono)methyl)pyridine (L2) are described. The crystal structure of ligand L1 indicates that the ligand is completely planar with the presen...
متن کاملThe Influence of Cation-π Interactions on the Strength and Nature of Intramolecular O...H Hydrogen Bond in Orthohydroxy Benzaldehyde Compound
The influence of cation-π interactions on the strength and nature of intramolecular O...H hydrogen bond has been investigated by quantum chemical calculations in orthohydroxy benzaldehyde (HBA) compound. Ab initio calculations have been performed at MP2/6-311++G** level of theory. Vibrational frequencies and physical properties such as chemical potential and chemical hardness of these compounds...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2017