0000000000350343
AUTHOR
Emmanuel Wenger
Towards Iron(II) Complexes with Octahedral Geometry: Synthesis, Structure and Photophysical Properties
The control of ligand-field splitting in iron (II) complexes is critical to slow down the metal-to-ligand charge transfer (MLCT)-excited states deactivation pathways. The gap between the metal-centered states is maximal when the coordination sphere of the complex approaches an ideal octahedral geometry. Two new iron(II) complexes (C1 and C2), prepared from pyridylNHC and pyridylquinoline type ligands, respectively, have a near-perfect octahedral coordination of the metal. The photophysics of the complexes have been further investigated by means of ultrafast spectroscopy and TD-DFT modeling. For C1, it is shown that&mdash
(2S,3S)-2-(N,N-dibenzylamino)butane-1,3-diol refined using a multipolar atom model.
The crystal structure of the title compound, C18H23NO2, was determined using the experimental library multipolar atom model. The refinement showed a significant improvement of crystallographic statistical indices when compared with a conventional spherical neutral atom refinement.
A polar/π model of interactions explains face-to-face stacked quinoid rings: a case study of the crystal of potassium hydrogen chloranilate dihydrate
International audience; The nature of interactions between face-to-face staggered stacked quinoid rings with pi-systems, observed with a short inter-ring centroid. centroid distance, is analyzed by experimental and theoretical methods. Charge density studies based on X-ray diffraction and DFT calculations, complemented by impedance spectroscopy, were employed to define the electronic and structural characteristics of the quinoid rings responsible for their interactions within the crystal packing. The crystal packing is mainly stabilized by strong electrostatic interactions between the K+ cation and the hydrogen chloranilate anion. The proximity and orientation of the stacked quinoid rings i…
4-Benzoyl-3,4-dihydro-2 H -1,4-benzoxazine-2-carbonitrile: refinement using a multipolar atom model
The structural model for the title compound, C(16)H(12)N(2)O(2), was refined using a multipolar atom model transferred from an experimental electron-density database. The refinement showed some improvements of crystallographic statistical indices when compared with a conventional spherical neutral-atom refinement. The title compound adopts a half-chair conformation. The amide N atom lies almost in the plane defined by the three neighbouring C atoms. In the crystal structure, molecules are linked by weak intermolecular C-H...O and C-H...pi hydrogen bonds.
CCDC 1982173: Experimental Crystal Structure Determination
Related Article: Mohamed Darari, Antonio Francés-Monerris, Bogdan Marekha, Abdelatif Doudouh, Emmanuel Wenger, Antonio Monari, Stefan Haacke, Philippe C. Gros|2020|Molecules|25|5991|doi:10.3390/molecules25245991
CCDC 1403137: Experimental Crystal Structure Determination
Related Article: Krešimir Molčanov, Jernej Stare, Biserka Kojić-Prodić, Claude Lecomte, Slimane Dahaoui, Christian Jelsch, Emmanuel Wenger, Ana Šantić, Bartosz Zarychta|2015|CrystEngComm|17|8645|doi:10.1039/C5CE01037C
CCDC 1992132: Experimental Crystal Structure Determination
Related Article: Mohamed Darari, Antonio Francés-Monerris, Bogdan Marekha, Abdelatif Doudouh, Emmanuel Wenger, Antonio Monari, Stefan Haacke, Philippe C. Gros|2020|Molecules|25|5991|doi:10.3390/molecules25245991