Theoretical and experimental study of lone pair interactions in THF/chloranilic acid system

Crystallization of a multi-component molecular crystal that consists of chloranilic acid with THF as solvate afforded the general formula C₆H₂O₄Cl₂·THF. Its crystal structure is new and reveals new example of cooperative lone pair–π interactions (oxygen of THF to centroid of chloranilic distance of 3.258 Å) beside others (e.g., hydrogen bonding OH···O) with new experimental evidence of receptor/solvent as a lone pair donor. This has been supported by computational methods, mainly, DFT and RIMP2 levels of theory (?48.3 kJ/mol). In addition, several potential curve surfaces are obtained to test the strength and type of every notable interaction in the lattice.     

An azide-bridged copper(II) 1D-chain with ferromagnetic interactions: synthesis,structure and magnetic studies

A coordination polymer of formula [Cu(μ _1,3-N₃)₂(imH)₂] _n (1) has been synthesized by reaction of Cu(NO₃)₂ with imidazole and sodium azide in CH₃OH/CH₃CN. The complex was characterized by FTIR, elemental analysis, powder diffraction, thermogravimetric analysis, magnetic measurements, and single-crystal X-ray diffraction. The X-ray crystal structure shows that the Cu(II) centers have a distorted octahedral coordination geometry, being coordinated by two imidazole ligands at the trans positions. Each azide links two [Cu(imH)₂]²⁺ units to form 1D zigzag chains. Variable-temperature magnetic susceptibility studies at low field reveal dominant intrachain ferromagnetic/antiferromagnetic interactions. Using a model with n = 10, the coupling parameters J _AF = ?2.95 and J _F = 17.99 with g = 2.12 have been determined.     

Crystallographic and theoretical studies of 1-(1-naphthyl)-2-thiourea with intermolecular N-H...S heteroatom interaction and N-H...π interaction

A single crystal X-ray diffraction study of 1-(1-naphthyl)-2-thiourea (1) C₁₁H₁₀N₂S indicates crystallization in the monoclinic space group C2/c, Z = 8, with unit cell parameters a = 15.3864(14) Å, b = 7.6090(7) Å, c = 17.0836(16) Å, β = 91.7420(30)°. In the crystal structure, two components of 1 are connected via intermolecular NH...S hydrogen bonds (the N...S distance of 3.371 Å). In 1 there is an NH...π interaction (with the N...π distance of 3.804 Å and a possible N-H...π distance of 3.196 Å). The calculations of 1 at the B3LYP/cc-pVTZ, RHF/cc-pVTZ, RIMP2/cc-pVDZ, and RIMP2/cc-pVTZ levels of theory can almost reproduce the X-ray geometry. In addition, the binding energies of a dimer of 1 calculated by RIMP2 using the cc-pVDZ and cc-pVTZ corrected BSSE basis sets are ?36.1 kJ/mol and ?41.7 kJ/mol. The results suggest that complex 1 is significantly important for the attractive intermolecular interaction in 1.     

Synthesis,crystal structure,DFT calculations,molecular docking study and Hirshfeld surface analysis of alkoxido-bridged dinuclear iron(III) complex

Research on Chemical Intermediates - Reaction of FeCl2·4H2O, NaN3 and N,N′-bis(2-hydroxyethyl)-ethylenediamine (heenH2) in a CH3CN/CH2Cl2 solution resulted in a dinuclear complex,...     

Hydrothermal Synthesis,Crystal Structure,and Photoluminescent Properties of Li[UO2(CH3COO)3]3[Co(H2O)6]

Crystallography Reports - Single crystal of Li[UO2(CH3COO)3]3[Co(H2O)6] was prepared and found to crystallize in the monoclinic crystal system in the sp. gr. C2/c, with Z = 2, and unit cell...     

Synthesis,Crystal Structure and Thermodynamic Calculations of 1,3-Diethyl-5-(diethylaminium)methylene-2-thiobarbituric Acid Adduct

Abstract  

5-[(Diethylammonio)methyl]-1,3-diethyl-6-oxo-2-thioxo-1,2,3,6-tetrahydro-4-pyrimidinolate (3) was obtained in good yield from the reaction of 1,3-diethyl-6-oxo-5-(1-pyridiniumylmethyl)-2-thioxo-1,2,3,6-tetrahydro-4-pyrimidinolate (2) and diethylamine. The crystal structure of 3 and thermodynamic calculations pertaining to that structure are discussed. The obtained product was characterized using different techniques including single crystal X-ray diffraction, NMR spectroscopy and uni (bi)-molecular systems in gaseous phase. Compound 3 crystallizes in the monoclinic space group P2₁/c with unit cell dimensions a = 13.3701(11) ?, b = 10.9983(7) ?, c = 20.8855(15) ?, β = 105.448(6)°, V = 2960.2(15) ?, Z = 8.     

Structure and Magnetic Properties of a New Lattice System of the Heterometallic Decanuclear Ce<Subscript>6</Subscript>Mn<Subscript>4</Subscript> Aggregate

In this paper, we present a mixed valence f–d Ce₆Mn ₄ ^III compound having formula [Ce ₆ ^IV Mn ₄ ^III (μ₄-O)₄ (μ₃-O)₄(O₂C^tBu)₁₂(ea)₄(OAc)₄]·H₂O (1), which is obtained by the reaction of hydrated lanthanide nitrate, pivalic acid, and ethanolamine in MeCN as a solvent. The single crystal X-ray diffraction analysis demonstrates that the central core consists of an octahedron with four triangular pyramids added to four related faces or as an octahedron encapsulated in a tetragon. The fitting of magnetization data using the anisotropic model gives D = 2.13 cm^–1 and g = 1.97 (D is the axial zero-field splitting parameter).