Crystal structure of poly[bis(µ2-1,4-bis((1H-imidazol-1-yl)methyl)benzene-κ2N:N’)dichloridonickel(II)]-1,3-dimethylimidazolidin-2-one (1:2) , C38H48Cl2N12NiO2

Abstract

Source of material 1,4-Bis(imidazol-1-ylmethyl)benzene( 0.05 g, 0.2m mol) and NiCl 2 ×H 2 O( 0.09 g, 0.4m mol) were added to 1,3-dimethyl-2-imidazolidinone (10 mL)inaTeflon-lined stainless steelreactor. The mixture was heated at 393 Kfor 3d,and then slowly cooled down to room temperature. Green crystals of the title compound were obtained. DiscussionResearch in metal organic coordination polymers (CPs) chemistry have attracted considerable attention not only on their intriguing structural diversity but also on their potential applications in molecular adsorption, separation processes, gas storage, ion ex- [13,14].Asacontinuation of our previous investigation, in this paper we reacted 1,4-bis(imidazol-1-ylmethyl)benzene (bimb)a nd Ni 2+ ions, and 1,3-dimethyl-2-imidazolidinone (DMI)a ss olvent to produce an ew CP. The asymmetric unit of the crystal structure of the title compound comprises one half Ni(II) cation, one bimb ligands, one chlorido ligand and one DMI molecule. The coordination geometry around the Ni(II) ioncould be described as adistorted octahedral environment (Fig). The coordination sphere around the six-coordinated Ni(II) center is composed by four Natoms from four bimb ligands (Ni1-N3A =Ni1-N3 =2.088(2) Å, Ni1-N1 =Ni1-N1A =2.1058(19) Å, symmetry codes: A, -x,-y+2, -z+2) and two Cl ligands. Each bimb ligand links two Ni(II) ions, and the adjacent Ni(II) ions are bridged by bimb ligands to form a2Dlayer. Furthermore, thei ntermolecular C-H×××Cl hydrogen bonds (C11-H11A×××Cl1, 3.825 Å, 156.35°, C8-H8×××Cl1, 3.698 Å, 150.99°, C7-H7×××Cl1, 3.778 Å, 163.12°) connect the adjacent 2D layer to forma3D supramolecular architecture, which shows the 1D channels along the a axis that are occupied by the DMI molecules.

Benchmark Study of Density Cumulant Functional Theory: Thermochemistry and Kinetics

“…those that are composed of elements with small atomic radius, high electron affinity, and high electronegativity (N, O, F), in order to increase the magnitude of electron correlation effects. We use experimentally measured ionization energies reported to high precision (∼0.01 eV) − as reference values for our benchmark (IE ref , Table ). The AIEs were computed using the cc-pCVQZ basis set, with harmonic ZPVE corrections applied to each neutral and cationic system.…”

“…For all AIEs, the harmonic zero-point vibrational energy corrections were included. For each method the mean absolute deviations from IE ref (Δ abs , eV) and the standard deviations from the mean signed error (Δ std , eV) are also shown. b Reference . c Reference . d Reference . …”

“…Mean absolute deviations (Δ abs , eV) and the standard deviations from the mean signed error (Δ std , eV) of adiabatic ionization energies for 10 di- and triatomic molecules computed using six methods with the cc-pCVQZ basis set. The errors are relative to experimental values. − The Δ abs value is represented as a height of each colored box, while the Δ std value is depicted as a radius of the black vertical bar. See Table for data on individual molecules.…”