Identification of supramolecular dimers in the crystal structure of (Z)-1-(((5-fluoropyridin-2-yl)amino)methylene)naphthalen-2(1H)-one via C(<i>sp</i>²)-H⋯F hydrogen bonding: A combined experimental and theoretical study

Title compound C16H11FN2O (1) is nearly planar, and adopts the keto-amine form with a strong intramolecular N-H⋯O hydrogen bond. Interestingly, the compound features an intramolecular C-H⋯N weak interaction in the crystal. In addition, the molecules of 1 form supramolecular dimers via C-F⋯H-C13 weak interactions. The nature and energies of intermolecular noncovalent interactions, which are responsible for the supramolecular dimerization, are studied theoretically using DFT calculations, and the topological analysis of the electron density distribution is performed within the formalism of Bader¢s theory (QTAIM method)

SYNTHESIS AND CRYSTAL STRUCTURE OF THE DIRHODIUM TETRAACETATE-DI(CYCLOHEXYLISOCYANIDE) COMPLEX

Abstract: Dirhodium acetate di(cyclohexylisocyanide) [Rh2(O2CCH3)4(C≡NCy)2] is prepared by treating Rh2(OAc)4 with cyclohexylisocyanide. The crystal structure of [Rh2(O2CCH3)4(C≡NCy)2] is determined by a single crystal X-ray diffraction (XRD) analysis. The title compound crystallizes in the orthorhombic system (space group Ibam). According to the single crystal XRD analysis data, the Rh atom exhibits a slightly distorted octahedral coordination geometry. The Rh1–Rh1–C1 fragment is almost linear (177.87°); ORhO angles are 88.28°, 88.79°, and 91.25°. In addition, the structure of the title compound is unambiguously confirmed by the aggregation of elemental analysis (C, H, N), ESI+–MS, and IR spectroscopy data. [Figure not available: see fulltext.]. © 2021, Pleiades Publishing, Ltd

IDENTIFICATION OF SUPRAMOLECULAR DIMERS IN THE CRYSTAL STRUCTURE OF (Z)-1-(((5-FLUOROPYRIDIN-2-YL)AMINO)METHYLENE)NAPHTHALEN-2(1H)-ONE via C(sp(2))-HMIDLINE HORIZONTAL ELLIPSISF HYDROGEN BONDING: A COMBINED EXPERIMENTAL AND THEORETICAL STUDY

Title compound C16H11FN2O (1) is nearly planar, and adopts the keto-amine form with a strong intramolecular N-HMIDLINE HORIZONTAL ELLIPSISO hydrogen bond. Interestingly, the compound features an intramolecular C-HMIDLINE HORIZONTAL ELLIPSISN weak interaction in the crystal. In addition, the molecules of 1 form supramolecular dimers via C-FMIDLINE HORIZONTAL ELLIPSISH-C13 weak interactions. The nature and energies of intermolecular noncovalent interactions, which are responsible for the supramolecular dimerization, are studied theoretically using DFT calculations, and the topological analysis of the electron density distribution is performed within the formalism of Bader ' s theory (QTAIM method)

Attractive halogen···halogen interactions in crystal structure of trans-dibromogold(III) complex

A synthesis of the trans-dibromogold(III) t-Bu-Xantphos complex and its self-assembly into infinite 1-dimensional chain in the solid state is reported. The new complex characterized using elemental analyses (C, H, N), ESI-MS, 1H and 13C NMR techniques and X-ray diffraction analysis. Results of DFT calculations followed by the topological analysis of the electron density distribution within the framework of QTAIM method at the ωB97XD/DZP-DKH level of theory reveal that strength of attractive intermolecular non-covalent interactions Br···Br in the crystal is 1.2-1.6 kcal/mol. © 2020 Walter de Gruyter GmbH, Berlin/Boston 2020

Crystal structure of 2-[(E)-2-(4-bromophenyl)diazen-1-yl]-4,5-bis(4-methoxyphenyl)-1H-imidazole: The first example of a structurally characterized triarylazoimidazole

The title compound, C23H19BrN4O2, is a product of an azo coupling reaction between 3,4-bis(4-methoxyphenyl)imidazole and 4-bromophenyldiazonium tetrafluoroborate. Its crystal structure was determined using data collected at 120 K. The molecule adopts a trans configuration with respect to the N=N double bond. The imidazole and aryl rings attached to the azo linkage are coplanar within 12.73 (14)°, which indicates significant electron delocalization within the molecule. In the crystal, the molecules form centrosymmetric dimers via pairs of N - H⋯O hydrogen bonds. © 2021

Lasagna-like supramolecular polymers derived from the PdII osazone complexes via C(sp2)–H⋯Hal hydrogen bonding

Preparation of the novel PdII osazone complex and its self-assembly into lasagna-like arrays in the solid state via rare C(sp2)–H⋯Hal hydrogen bonding, as well as N–H⋯Ph weak contact is reported. The rare PdII osazone complex was characterized using elemental analyses (C, H, N), ESI-MS, IR, 1H and 13C NMR techniques and X-ray diffraction analysis. The intermolecular non-covalent interactions C–H⋯Cl and N–H⋯Ph responsible for the formation of 1D supramolecular polymeric chains in the crystal were detected and studied by DFT calculations and topological analysis of the electron density distribution within the framework of Bader's theory (QTAIM method). Estimated strength of these non-covalent interactions is 1.3–1.6 kcal/mol. © 2019 Elsevier B.V

Intramolecular hydrogen bonding stabilizes trans-configuration in a mixed carbene/isocyanide PdII complexes

Aromatic amidines 1a-e undergo facile reaction with one isocyanide in PdCl2(CNBut)2 giving carbene complexes 2b-d (Scheme 2) in high isolated yields (79–95%). The structures of 2b–d were confirmed by the 1H and 13C NMR spectroscopies, high resolution electrospray ionization mass spectrometry (HRESI-MS), IR, the elemental analyses (C, H, N), and X-ray diffraction analysis for 2c, which revealed that the carbene and unreacted isocyanide ligands were located in a mutually trans position. Such arrangement was unexpected since it did not fit trans effect rule. Stabilization of the unfavorable isomer was rationalized by intramolecular hydrogen bonding. The nature of the intramolecular non-covalent interactions, which were responsible for the stabilization of the trans-isomer, was studied theoretically using DFT calculations and topological analysis of the electron density distribution within the framework of Bader's theory (QTAIM method). © 202