Evidence for the Formation of a RuIII−RuIII Bond in a Ruthenium Corrole Homodimer

New Synthesis oftrans-Disubstituted Cyclam Macrocycles – Elucidation of the Disubstitution Mechanism on the Basis of X-ray Data and Molecular Modeling

A new way to synthesize trans-disubstituted cyclam tetraazamacrocycles 1 is reported. The synthesis proceeds in three steps via the tricyclic 1,4,8,11-tetraazatricyclo[9.3.1.14,8]hexadecane system 2, which can be selectively dialkylated and hydrolyzed under basic conditions to give the final product 1. An understanding of the reactivity, based on the X-ray experimental electrostatic potential and molecular modeling of the 1,4,8,11-tetraazatricyclo[9.3.1.14,8]hexadecane macrotricycle, has permitted the elucidation of a new reaction pathway leading to the trans-disubstituted cyclam.

Synthesis, characterization and X-ray structure of heterocyclic systems prepared via 1,3-dipolar cycloaddition of nitrile oxides with benzimidazolone

Abstract We report here a one-step synthesis of the new isoxazolyl-benzimidazolones and isoxazolinyl-benzimidazolones by 1,3-dipolar cycloaddition of the p-substituted benzonitrile oxides and mesitonitrile oxide with 1-cyclohex-1-en-1-yl-3-propargyl-benzimidazolone or 1-cyclohex-1-en-1-yl-3-allyl-benzimidazolone. In all cases these cycloadditions are completely regio- and chemoselective. The structures of new cycloadducts obtained are elucidated by their analytical and spectral data. The relative stereochemistry of the cycloadduct 8 was confirmed by single crystal X-ray analysis.

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…

Synthesis, characterization and electrochemistry of bismuth porphyrins: X-ray crystal structure of (OEP)Bi(SO3CF3)

The metalation of several free base porphyrins by the bismuth salts Bi(NO3)3 and Bi(SO3CF3)3 in DMF or pyridine is described. The resulting stable Bi(III) porphyrin complexes are characterized by electrochemistry, 1H NMR and UV-vis spectroscopy. The structure of ( OEP ) Bi ( SO 3 CF 3) was also determined by single-crystal X-ray diffraction and shows that ( OEP ) Bi ( SO 3 CF 3) exists as a dimer which is stabilized by electrostatic interactions in which the two [(OEP)Bi]+ cations are linked via oxygen atoms of two symmetrically related [Formula: see text] anions, leading to a heptacoordinated bismuth center. Electrochemical oxidation of ( OEP ) Bi ( SO 3 CF 3) and ( T p TP ) Bi ( SO3CF3 )…

CCDC 1820200: Experimental Crystal Structure Determination

Related Article: Adardour Mohamed, Elena Zaballos-García, Loughzail Mohamed, Slimane Dahaoui, Abdesselam Baouid|2018|J.Mol.Struct.|1165|153|doi:10.1016/j.molstruc.2018.03.128

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