Single crystal X-ray structure of (Z)-1-bromo-1-nitro-2-phenylethene

The title compound -(Z)-1-bromo-1-nitro-2-phenylethene -was prepared by a three-step reaction. Its structure was confirmed by spectral analysis as well as X-ray crystallography. It was found, that the compound crystallized in the orthorhombic system, space group Pbca, a=11.5296(6)Å, b=7.5013(5)Å, c=19.7187(12)Å, α=β=γ=90°, Z=8

2,4-Bis[bis(diisopropyl­amino)­phos­phanyl]-1,2,3,4-tetra­phospha­bicyclo[1.1.0]butane

The title compound, C24H56N4P6 or (iPr2N)2P–P4–P(NiPr2)2, adopts a butterfly structure, with planar environments for the N atoms and pyramidal environments for the P atoms. The structure studied has a 15% twin component that is related by a twofold rotation about [100]

Recent progress in the field of cycloaddition reactions involving conjugated nitroalkenes

In this review we present recent progress in the cycloaddition reactions of conjugated nitroalkenes with alkenes, conjugated 1,3-dienes or three atoms components (eg. nitrones, azides, diazocompounds, azomethine imines and ylides)

Chlorido(η5-cyclo­penta­dien­yl)[(4a,4b,8a,9,9a-η)-fluoren­yl](fluorenyl-κC 9)zirconium(IV) toluene solvate

In the title compound, [Zr(C5H5)(C13H9)2Cl]·C7H8, the ZrIV atom is coordinated by a Cl atom, a cyclo­penta­dienyl (Cp) ligand [Zr–centroid (Cp) = 2.199 (3) Å] and two fluorenyl ligands (Fl) [Zr–centroid (Fl) = 2.273 (2) Å and Zr—CH from fluorenyl = 2.355 (2) Å] in a distorted tetra­gonal geometry. The dihedral angles between the mean planes of the fluorenyl ring systems and the Cp ring are 36.62 (6)° for the η1-coordinated fluorenyl and 52.85 (6)° for the η5-coordinated fluorenyl, while the dihedral angle between the mean planes of the two fluorenyl ring systems is 76.18 (7)°

A DFT computational study on the [3+2] cycloaddition between parent thionitrone and nitroethene

A molecular mechanism of the [3+2] cycloaddition has been explored using various DFT theoretical levels. It was found that the reaction proceeds via transition states with different synchronicity, but no intervention of the theoretical possible zwitterionic intermediates. Additionally, regioselectivity of the cycloaddition process has been analysed using vibrational analysis of localised TSs

A Comprehensive Experimental and Theoretical Study on the [{(η5-C5H5)2Zr[P(µ-PNEt2)2P(NEt2)2P]}]2O Crystalline System

The structure of tetraphosphetane zirconium complex C52H100N8OP10Zr21 was determined by single crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system, space group P21/c, with a = 19.6452(14), b = 17.8701(12), c = 20.7963(14)Å, α = γ = 90°, β = 112.953(7)°, V = 6722.7(8)Å3, Z = 4. The electronic structure of the organometallic complex has been characterized within the framework of Quantum Chemical Topology. The topology of the Electron Localization Function (ELF) and the electron density according to the Quantum Theory of Atoms in Molecules (QTAIM) show no covalent bonds involving the Zr atom, but rather dative, coordinate interactions between the metal and the ligands. This is the first reported case of a Zr complex stabilized by an oxide anion, anionic cyclopentadienyl ligands and rare tetraphosphetane anions