Gas electron diffraction and quantum chemical studies of the molecular structure of 2-nitrobenzenesulfonic acid

A combined gas electron diffraction and quantum chemical (B3LYP/6-311+G**, B3LYP/cc-pVTZ) study of the molecular structure of 2-nitrobenzenesulfonic acid (2-NBSA) is performed. Quantum chemical calculations show that the 2-NBSA molecule has five conformers, and the Gibbs energy of one of them is lower by more than 4.5 kcal/mol than the energy of the other conformers. It is found experimentally that the saturated vapor of 2-NBSA at T = 394(5) K contains only the low-energy conformer that has an intramolecular hydrogen bond between the H atom of the hydroxyl group and one of the O atoms of the NO₂ group. The C-C-S-O(H) torsion angle determining the position of the S-O(H) bond is ?72(7)°, while the NO₂ group is substantially turned relative to the benzene ring plane (C1-C2-N-O = 40(5)°). The following experimental values of the internuclear distances are obtained for this conformer (Å): r _h1(C-H)_av = 1.07(2), r _h1(C-C)_av = 1.401(4), r _h1(C-S) = 1.767(6), r _h1(S=O)_av = 1.412(4), r _h1(S-O) = 1.560(6), r _h1(N-O)_av = 1.217(5), r _h1(C-N) = 1.461(8), r _h1(O-H) = 0.99(3).     

The kinetic patterns of CO oxidation on WO<Subscript>3</Subscript> promoted with Pt or Pd

The kinetic peculiarities of CO oxidation on WO₃ promoted with Pt or Pd were studied. In the region of low catalyst activity (the degree of CO conversion below 20%), the reaction was found to be zero-order in CO and first-order in oxygen. In the high-activity region (CO conversion above 95%), the reaction order was first with respect to CO and zeroth with respect to oxygen. Hysteresis phenomena were observed for the r ? c(O₂) and r ? c(CO) dependences at certain temperatures. A reaction scheme combining the heterogeneous and heterogeneous-homogeneous mechanisms was suggested.     

Crystal structures of [Zn(SALIMP)(CH<Subscript>3</Subscript>CO<Subscript>2</Subscript>)]<Subscript>2</Subscript> and [Cu(SALIMP)Cl] with 2-[[(2-pyridinylmethyl) imino]methyl]phenol (HSALIMP) as a ligand

Two complexes [Zn(SALIMP)(CH₃CO₂)]₂ (1) and [Cu(SALIMP)Cl] (2) are obtained by the reactions of zinc(II) and copper(II) salts with a tridentate Schiff base ligand 2-[[(2-pyridinylmethyl) imino]methyl]phenol (HSALIMP). Their structure is determined by single crystal X-ray diffraction. Data for complex 1: C₃₀H₂₈N₄O₆Zn₂, CCDC number: 668213, M _r = 671.3, monoclinic, C2/c, with a = 34.670(5) Å, b = 15.266(2) Å, c = 23.464(4) Å, β = 114.045(2)°, V = 11341(3) ų, Z = 16, F(000) = 5504, GOOF(F ²) = 0.894, the final R = 0.0520 and wR = 0.1272 for 10515 observed reflections with I > 2σ(I); complex 2: C₁₃H₁₂N₂OClCu, CCDC number: 668211, M _r = 311.24, triclinic, P-1, with a = 7.4050(8) Å, b = 10.2369(11) Å, c = 16.2873(17) Å, α = 87.728(2)°, β = 87.818(2)°, γ = 78.279(2)°, V = 1207.4(2) ų, Z = 4, F(000) = 632, GOOF(F ²) = 1.077, the final R = 0.0326 and wR = 0.0381 for 4209 observed reflections with I > 2σ(I).     

Crystal structures of a family of layered coordination polymers containing divalent metal ions (Mn<Superscript>2+</Superscript>, Co<Superscript>2+</Superscript>, Ni<Superscript>2+</Superscript> and Zn<Superscript>2+</Superscript>) and the 3-amino 4-methyl benzoate ion

The syntheses and crystal structures of the layered coordination polymers M(C₈H₈NO₂)₂ [M = Mn (1), Co (2), Ni (3) and Zn (4)] are described. These isostructural compounds contain centrosymmetric trans-MN₂O₄ octahedra as parts of infinite sheets; the ligand bonds to three adjacent metal ions in μ³-N,O,O′ mode from both its carboxylate O atoms and its amine N atom. In each case, weak intra-sheet N–H?O and C–H?O hydrogen bonds may help to consolidate the structure. Crystal data: 1, C₁₆H₁₆MnN₂O₄, M _r = 355.25, monoclinic, P2₁/c (No. 14), a = 10.6534(2) Å, b = 4.3990(1) Å, c = 15.5733(5) Å, β = 95.1827(10)°, V = 726.85(3) ų, Z = 2, R(F) = 0.026, wR(F ²) = 0.067. 2, C₁₆H₁₆CoN₂O₄, M _r = 359.24, monoclinic, P2₁/c (No. 14), a = 10.6131(10) Å, b = 4.3374(4) Å, c = 15.3556(17) Å, β = 95.473(4)°, V = 703.65(12) ų, Z = 2, R(F) = 0.041, wR(F ²) = 0.091. 3, C₁₆H₁₆N₂NiO₄, M _r = 359.02, monoclinic, P2₁/c (No. 14), a = 10.6374(4) Å, b = 4.2964(2) Å, c = 15.2827(8) Å, β = 95.9744(14)°, V = 694.66(6) ų, Z = 2, R(F) = 0.028, wR(F ²) = 0.070. 4, C₁₆H₁₆N₂O₄Zn, M _r = 365.68, monoclinic, P2₁/c (No. 14), a = 10.6385(5) Å, b = 4.2967(3) Å, c = 15.2844(8) Å, β = 95.941(3)°, V = 694.89(7) ų, Z = 2, R(F) = 0.038, wR(F ²) = 0.107.     

Gas electron diffraction and quantum chemical study of the structure of a 2-nitrobenzenesulfonyl chloride molecule

A combined gas electron diffraction and quantum chemical (B3LYP/6-311+G**, B3LYP/cc-pVTZ, B3LYP/cc-pVTZ, midix (Cl), and MP2/cc-pVTZ) study of the structure of a 2-NO₂-C₆H₄-SO₂Cl molecule is performed. It is found experimentally that at a temperature of 345(5) K the gas phase contains two conformers of the C ₁ symmetry. Conformer I with a nearly perpendicular arrangement of the S-Cl bond with respect to the benzene ring plane (the C(NO₂)-C-S-Cl torsion angle is 84(3)°) is contained predominantly (69(12)%). In conformer II, the S-Cl bond is located near the benzene ring plane (the C(NO₂)-C-S-Cl angle is 172(3)°). The following experimental internuclear distances (Å) are obtained for conformer I: r _h1(C-H) = 1.064(15), r _h1(C-C)_av = 1.397(3), r _h1(C-S) = 1.761(6), r _h1(S-O)_av = 1.426(4), r _h1(S-Cl) = 2.043(5), r _h1(N-O)_av = 1.222(4), r _h1(C-N) = 1.485(16). In both conformers, the NO₂ group is turned by more than 30° relative to the benzene ring plane.     

Structure and energetics of β-diketonates. XVI. Molecular structure and vibrational spectrum of zinc acetylacetonate according to gas-phase electron diffraction and quantum-chemical calculations

The molecular structure of zinc acetylacetonate was studied in a simultaneous electron diffraction and mass spectrometric experiment at 376(7) K and by quantum-chemical calculations. The Zn(acac)₂ molecule has a structure of D _2d symmetry with the chelate rings lying in mutually perpendicular planes. The main geometrical parameters of the molecule are r _h1(Zn-O) = 1.942(4) Å, r _h1(C-O) = 1.279(3) Å, r _h1(C-C_r) = 1.398(3) Å, r _h1(C-C _m ) = 1.504(5) Å, ∠(O-Zn-O) = 93.2(7)°, ∠(Zn-O-C) = 125.9(7)°, ∠(C-C_r-C) = 125.8(14)°, ∠(O-C-C _m ) = 115.2(9)°. The effective rotation angle of methyl groups is close to 30°, which is indicative of the free rotation of these groups. The vibration frequencies were obtained by quantumchemical calculations, and the IR spectrum of the Zn(acac)₂ molecule was interpreted.     

Electron diffraction and quantum-chemical studies of the molecular structure of 2-methylbenzenesulfochloride

A combined electron diffraction and quantum-chemical (MP2/6-31G**) study of the molecular structure of 2-methylbenzenesulfochloride at 336(5) K was carried out. It was found that the gas phase contained only one conformer, C ₁. The following structural parameters were obtained: r _h1(C-H)_av = 1.095(8) Å, r _h1(C-C)_Ph = 1.402(4) Å, r _h1(C_Ph-C_meth) = 1.507(13) Å, r _h1(C_Ph-S) = 1.763(6) Å, r _h1(S=O) = 1.418(4) Å, r _h1(S-Cl) = 2.048(5) Å, ∠(H-C-H)_meth/av = 107.3(96)°, ∠(Cl-S-O)_av = 106.4(3)°, ∠C_Ph-S-Cl = 100.8(9), ∠O=S=O = 120.8(10)°. The C_C-C_S-S-Cl torsion angle that defines the position of the S-Cl bond relative to the plane of the benzene ring is 75.6(20)°. The B3LYP/6-311+G** calculated barriers of internal rotation of the methyl and sulfochloride groups are 1.2 kcal/mol and V ₀₁ = 10.2 (V ₀₂ = 4.1) kcal/mol, respectively.     

Synthesis,properties, and molecular and crystal structure of diantipyrylmethanium Bis(μ-tartrato)dihydroxydigermanate(IV) tetrahydrate (HDAm)<Subscript>2</Subscript>[Ge<Subscript>2</Subscript>(μ-L)<Subscript>2</Subscript>(OH)<Subscript>2</Subscript>] · 4H<Subscript>2</Subscript>O

The complex (HDam)₂[Ge₂(μ-L)₂(OH)₂] · 4H₂O (I) (H₄L is tartaric acid, Dam is diantipyrylmethane) was synthesized for the first time. The individual character and composition of I was established by elemental analysis and X-ray diffraction. The thermal stability of I was studied. The coordination sites of H₄L in the germanium complex were determined by IR spectroscopy. The structure of I was determined by X-ray crystallography. The crystals of I are triclinic: a = 9.3098(10) Å, b = 9.8088(10) Å, c = 17.6869(10) Å, α = 84.009(10)°, β = 77.926(10)°, γ = 67.088(5)°, V = 1454.3(2) ų, Z = 2, space group P \(\bar 1\), R = 0.0628 for 6343 reflections with I > 2σ(I). The compound is composed of the complex anions [Ge₂(μ-L)₂(OH)₂]^2?, the HDam⁺ cations, and crystal water molecules. In the dimeric anion, the metal atoms are bound to two completely deprotonated ligands L^4?. The latter are coordinated to the metal through the carboxyl (av. Ge-O, 1.911(6) Å) and hydroxyl (av. Ge-O, 1.768(6) Å) oxygen atoms. The coordination of each Ge atom is completed to trigonalbipyramidal by the O atom of the hydroxy ligand in the axial position (av. Ge-O, 1.748(7) Å). Both L^4? ligands are D isomers. In the crystal, the complex anions and crystal water molecules are combined by a system of hydrogen bonds.     

Synthesis,crystal structure,and vibrational spectrum of lithium <Emphasis Type="Italic">N</Emphasis>-(4′-benzo-15-crown-5)-5-bromo-2-hydroxyphenylaldiminatozinc perchlorate dihydrate

The synthesis, the IR absorption spectrum, and X-ray diffraction analysis of the complex [ZnLi(L¹)₂(H₂O)](ClO₄) · H₂O (I) (HL¹ = N-(4′-benzo-15-crown-5)-5-bromo-2-hydroxyphenylaldimine) are described. The crystals of I are monoclinic, a = 19.840(4) Å, b = 13.947(3) Å, c = 19.956(4) Å, β = 117.06(3)°, V = 4917.4(17) ų, Z = 4, space group P2₁/n, R = 0.0609 for 1409 reflections with I > 2σ(I). In the complex cation [ZnLi(L¹)₂(H₂O)]⁺, the Zn atom is bound to a distorted tetrahedral array of two N atoms (av. Zn-N, 2.027(10) Å) and two O atoms (av. Zn-O, 1.8968(8) Å) of two deprotonated L¹ ligands. The Li atom linked to the five ether oxygen atoms (av. Li-O_ether, 2.254(3) Å) sits atop the benzo-15-crown-5 (B15C5) macrocyclic plane of one coordinated L¹ ligand. The Li coordination is completed by water oxygen (Li-O(w1), 1.83(5) Å). The B15C5 cavity of the second coordinated ligand L¹ is vacant.     

Electron diffraction and quantum-chemical study of the molecular structure of 2-chlorobenzenesulfonyl chloride

The molecular structure of 2-chlorobenzenesulfonyl chloride was studied by electron diffraction and quantum-chemical (2/6-31G**, B3LYP/6-311++G**) methods at 337(3) K. Only one (C ₁) conformer was found in the gas phase. The following structural parameters were obtained: r _h1(C-H)_av = 1.105(6) Å, r _h1(C-C)_av = 1.398(3) Å, r _h1(C-S) = 1.783(11) Å, r _h1(S=O)_av = 1.427(3) Å, r _h1(S-Cl) = 2.048(4) Å, r _h1(C-Cl) = 1.731(9) Å, ∠(C-S=O1) = 109.9(8) °, ∠(C-S=O2) = 106.9(8) °, ∠(Cl1-S-O1) = 107.3(4) °, ∠(Cl1-S-O2) = 106.4(4) ∠, ∠C-S-Cl = 102.1(6) °, ∠O=S=O = 122.3(11) °. The C2-C1-S-Cl1 torsion angle that defines the position of the S-Cl bond relative to the plane of the benzene ring was 69.7(8) °. The B3LYP/6-311++G** calculated barriers of internal rotation of the sulfonyl chloride group were V ₀₁ = 9.7 kcal/mol and V ₀₂ = 3.6 kcal/mol.     

Syntheses,Structures, and Magnetic Properties of Two Mn(II) Coordination Polymers Based on 4-Fluorocinnamic Acid and 1,10-Phenanthroline

Two Mn(II) coordination polymers, {[Mn₃ (Pfca)₆(Phen)₂] · 2DMF} _n (I) and [Mn(Pfca)₂(Phen)(H₂O)] _n (II) (HPfca = 4-fluorocinnamic acid, Phen = 1,10-phenanthroline), were synthesized and characterized by elemental analysis, IR spectroscopy, thermogravimetric analysis, and singlecrystal X-ray diffraction (CIF files CCDC nos. 967513 (I), 1542972 (II)). Complex I crystallizes in the triclinic crystal system, space group Pī with a = 11.0821(11), b = 12.2632(12), c = 15.0288(15) Å, α = 87.3760(10)°, β = 88.4610(10)°, γ = 81.2220(10)°, V = 2016.0(3) Å3, ρ_c = 1.369 g/cm³, M _r = 1662.25, Z = 1, F(000) = 853, μ = 0.543 mm^–1, the final R = 0.0592 and wR = 0.1681 for 15498 observed reflections with I > 2σ(I). Complex II is of monoclinic system, space group P2₁/c with a = 18.0539(19), b = 8.5806(9), c = 18.758(2) Å, β = 116.5700(10)°, V = 2599.0(5) ų, ρ_c = 1.491 g/cm³, M _r = 583.44, Z = 4, F(000) = 1196, μ = 0.567 mm^–1, the final R = 0.0337 and wR = 0.0853 for 18139 observed reflections with I > 2σ(I). Complex I features linear Mn(II)-trinuclear units, which form 1D chain structure through F···F weak interactions, and complex II is 1D polymeric Mn(II)-chains. Antiferromagnetic coupling interactions exist within Mn(II)- carboxylate trinuclear in I (J =–0.40 cm^–1) and Mn(II)-carboxylate chain in II (J =–0.45 cm^–1).     

Electron diffraction study of molecular structure of mebicar

The structure of the mebicar molecule has been studied by gas-phase electron-diffractometry using quantum chemical calculations. An eclipsed conformation along the C-C bond (torsion angle ?(H-C-C-H) = 10°) and flattened semi-chair conformations of cyclic fragments have been found. The bond lengths (r _g ) and angles (∠α) show the following average values: r(C-C) 1.576(3) Å, r(C-N) 1.460(3) Å, r(C(O)-N) 1.390(4) Å, r(C=O) 1.211(5) Å, r(C-H) 1.090(5) Å, ∠CCN 103.0(5)°, ∠CNC(O) 112.2(1)°, ∠CNC 122.4(1)°. The dihedral angle between the cyclic fragments is 116.6°.     

Organometallic coordination polymers based on silver carboxylates: [AgCF<Subscript>3</Subscript>CO<Subscript>2</Subscript>(2,3-Et<Subscript>2</Subscript>Pyz)] and [AgCF<Subscript>3</Subscript>CO<Subscript>2</Subscript>(Bpeta)]

Coordination polymers [AgCF₃CO₂(2,3-Et₂Pyz)](I)(2,3-Et₂Pyz-C₈H₁₂N₂) and [AgCF₃CO₂(Bpeta)] (II) (Bpeta is 4′4-bipyridylethane, C₁₂H₁₂N₂) are synthesized. Their structures are determined. The crystals of compound I are monoclinic, space group P2(1)/n, a = 7.185(1), b = 14.754(1), c = 12.317(1)Å, β = 97.09(1)°, V = 1295.7(2) ų, ρ_calcd = 1.831 g/cm³, Z = 4. Structure I consists of infinite chains of doubled polymeric chains joined by silver carboxylate dimers [[Ag₂(CF₃CO₂)₂(Et₂Pyz)₂]_∞. The coordination polyhedron of Ag⁺ is a distorted tetrahedron. The crystals of compound II are orthorhombic, space group Pbca, a = 13.555(3), b = 13.991(3), c = 16.449(3) Å, V = 3119.5(11) ų, ρ_calcd = 1.725 g/cm³, Z = 8. Doubled polymeric chains with the Ag…Ag bond (3.16 Å) are also formed in structure II. Supramolecular layers are formed in the structure due to the weak π-π-stacking interaction between the aromatic groups of chains. The CF₃CO ₂ ^? anion is weakly bound to Ag⁺ (Ag-O_avg 2.790 Å).     

Molecular Dynamics Study on Carbon Dioxide Absorbed Potassium Glycinate Aqueous Solution

Molecular dynamics (MD) simulations have been performed to investigate the effects on structure, transport properties, and dynamical properties in the potassium glycinate aqueous solution caused by carbon dioxide (CO₂) absorption. The optimized structure and charges of constituents of the solution, such as the glycine zwitterion, have been determined by Gaussian09 using the density functional theory. The obtained pair distribution functions, g _ij (r)’s, show the significant distribution difference of bicarbonate ion, \({\text{HCO}}_{3}^{ - }\), around the glycine anion and glycine zwitterion. The shear viscosity and diffusion coefficient obtained by MD show different CO₂ concentration dependences. The frequency dependent diffusion coefficient D _i (ν) for N and C in glycine ions are mainly influenced by the cage effect of surrounding water molecules, whereas D _i (ν) for H show the characteristic vibration due to the structure difference of the glycine ions.     

Synthesis,structure, and antibacterial properties of ternary rare-earth complexes with <Emphasis Type="Italic">o</Emphasis>-methylbenzoic Acid and 1,10-phenanthroline

Ternary rare-earth complexes with o-methylbenzoic acid (o-MBA) and 1,10-phenanthroline (Phen) Ln₂(o-MBA)₆(Phen)₂ · nH₂O(n = 0, 1) (Ln = La, Pr, Y, Yb) were synthesized and characterized by elemental analysis, IR, X-ray diffraction, and TG-DTG means. The complex La₂(o-MBA)₆(Phen)₂ · H₂O (I) is composed of two species of binuclear molecules in which the La³⁺ ion is coordinated with two nitrogen atoms of Phen and seven oxygen atoms of carboxylate groups. The carboxylate groups were bonded to La³⁺ in three modes: chelating-bidentate, bridging-bidentate, and chelating-bridging tridentate. The La³⁺ ion adopted a vigorous distorted monocapped square antiprism geometry. Complex I belongs to the triclinic crystal system, P space group, lattice parameters: a = 13.058(3), b = 12.7584(11), c = 20.773(4) Å, α = 101.18(3)°, β = 93.88(3)°, γ = 115.82(3)°, V = 3283.0(11)ų, Z = 2, ρ_calcd = 1.484 mg/m³, M _r = 1467.06, F(000) = 1476, μ = 1.350 mm^-1. The structure was refined to R _l = 0.0631 and wR ₂ = 0.1504. The antibacterial activity test indicates that these complexes exhibit better antibacterial ability against Escherichia coli and Staphylococcus aureus than the corresponding rare-earth chloride or o-MBA.     

Two novel dinuclear iron(III) complexes containing <Emphasis Type="Italic">μ</Emphasis>-oxo-di-<Emphasis Type="Italic">μ</Emphasis>-carboxylato motif

Two novel μ-oxo-di-μ-carboxylato-bridged iron(III) complexes of [Fe₂(bpea)₂(PhCO₂)₂(μ-O)] (ClO₄)₂·C₂H₅OH (1) and [Fe₂(bpma)₂(ClCH₂COO)₂(μ-O)](ClO₄)₂· H₂O (2) (bpea = N,N-bis(2-pyridylmethyl)ethylamine, bpma = N,N-bis(2-pyridylmethyl)methylamine), have been synthesized and determined by X-ray diffraction. Complex (1) crystallizes in the Orthorhombic space group P _nma with d(Fe···Fe) of 3.094 Å and average d(Fe–Ob_bridge) of 1.805 Å; Complex (2) crystallizes in the Monoclinic space group C ₂/c, with d(Fe···Fe) of 3.109 Å and average d(Fe–Ob_bridge) of 1.794 Å. The magnetic studies indicate a stronger antiferromagnetic interaction between iron(III) ions through μ-oxo-di-μ-carboxylato-bridge for complex (1), with J = ? 141.6 cm^?1.     

A novel 3D energetic coordination polymer containing Co(II) atoms in a pentanuclear cluster

A novel coordination polymer [Co₅(OH)₂(dnbpdc)₄(H₂O)₆]·16H₂O (1) (dnbpdc = 6,6′-dinitro-4,4′-biphenyldicarboxylic acid) is obtained from a hydrothermal reaction. The structure of complex 1 is characterized by elemental analysis, IR spectroscopy, and single crystal X-ray diffraction analysis. The title compound (C₅₆H₇₀Co₅N₈O₅₆, M _r = 2045.85) crystallizes in the triclinic space group P-1 with a = 11.9349(2) Å, b = 12.1895(2) Å, c = 15.420(2) Å, α = 109.390(7)°, β = 94.786(1)°, γ = 108.027(9)°, V = 1968.4(4) ų, Z = 1, D _c = 1.726 g/cm³, F(000) = 1045, μ(MoK _α) = 1.154 mm^–1, T = 133(2) K, the final R = 0.0316 and wR = 0.0692 for 7032 observed reflections with I > 2σ(I). The coordination polymer is built of a pentanuclear Co(II) cluster, four dnbpdc ligands, two hydroxyl groups, six coordination water and sixteen crystal water molecules. Ligand oxygen atoms exhibit three types of coordination modes (monodentate, syn-syn bridging bidentate and bridging tridentate). Moreover, the infinite three-dimensional supramolecular network is generated by coordination and hydrogen bonds. The thermal stability of complex 1 is evaluated by differential scanning calorimetry and thermogravimetric analysis.     

Study of the monocarbonate complex of pentavalent neptunium (NH<Subscript>4</Subscript>)[NpO<Subscript>2</Subscript>(CO<Subscript>3</Subscript>)]

The single crystals of the Np(V) complex (NH₄)[NpO₂(CO₃)] (I) were synthesized and studied by X-ray diffraction. At 100 K, the crystals are hexagonal, space group P6₃ μmc, a = 5.0734(1) Å, c = 10.9191(2) Å, V= 243.399(11) ų, Z = 2, ρ(calcd) = 4.735 g/cm³. The absorption spectra of a crystal of I in the visible and infrared ranges were measured.     

Crystal structure and antitumor activities of a dinuclear cobalt(II) complex based on <Emphasis Type="Italic">meso</Emphasis>-1,2,3,4-tetra(1H-benzo[<Emphasis Type="Italic">d</Emphasis>]imidazol-2-yl)butane

The [Co₂(tbb)Cl₄]?4DMF complex, where tbb is meso-1,2,3,4-tetra(1H-benzo[d]imidazol-2-yl)butane, is synthesized and characterized by single crystal X-ray diffraction. For the complex: C₄₄H₅₄Co₂C_l4N₁₂O₄, M_r = 1074.65, monoclinic crystal system, space group P21/n, a = 9.2350(13) Å, b = 11.3566(15) Å, c = 23.879(3) Å, β = 90.547(2)°, V = 2504.3(6) ų, Z = 2, D_c = 1.425 g/cm³, λ = 0.71073 Å, μ(MoK_α) = = 0.929 mm^–1, F(000) = 1112, S = 1.047, R = 0.0765, and wR = 0.2110 for 13668 observed reflections with I > 2σ(I). It is a neutral dinuclear complex. One meso-1,2,3,4-tetra(1H-benzo[d]imidazol-2-yl)butane coordinates two cobalt(II) ions. Each cobalt(II) ion is formed by two tbb nitrogen atoms and two chloride ions. The antiproliferative activities of the complex are screened by MTT assay against Eca109 cancer cells. The complex exhibits inhibition on the growth of Eca109 cancer cells with IC₅₀ of 22.1±6.7 μM after 48 h treatment. The cobalt complex has potential application in treatment of Eca109 cancer. CCDC 1015791.     

A novel angle-dependent potential and its exact solution

The quantum mechanics of a diatomic molecule in a noncentral potential of the type V (r) = V _θ (θ)/r ² + V _r (r) are investigated analytically. The θ-dependent part of the relevant potential is suggested for the first time as a novel angle-dependent (NAD) potential \({V_{\theta}(\theta)=\frac{\hbar^2}{2\mu}\left(\frac{\gamma +\beta \sin^2\theta +\alpha \sin^4 \theta}{\sin^2\theta \cos^2\theta}\right)}\) and the radial part is selected as the Coulomb potential or the harmonic oscillator potential, i.e., V _r (r) =  ? H/r or V _r (r) = Kr ², respectively. Exact solutions are obtained in the Schrödinger picture by means of a mathematical method named the Nikiforov–Uvarov (NU). The effect of the angle-dependent part on the solution of the radial part is discussed in several values of the NAD potential’s parameters as well as different values of usual quantum numbers.