In the title compound, C10H7NO, the dihedral angle between the aromatic ring and the prop-2-yn-1-yl-oxy grouping is 9.47 (10)°. The bond lengths indicate electronic conjugation between the cyano group, the benzene ring and the propyn-yloxy oxygen atom. In the crystal, a hydrogen bond between the acetyl-enic C-H atom and the cyano nitro-gen atom link the mol-ecules into wave-like [30-1] C(11) ch...

The crystal structure of sodium potassium hydrogen citrate has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional theory techniques. The Na(+) cation is six-coordinate, with a bond-valence sum of 1.17. The K(+) cation is also six-coordinate, with a bond-valence sum of 1.08. The distorted [NaO6] octahedra share edges, forming chains alo...

Ž . ABSTRACT: We have developed a version of generalized valence bond GVB that overcomes the major weakness of the perfect pairing approximation without requiring a full transformation of the integrals at each step of the self-consistent orbital optimization. Ž . The method, called generalized valence bond]restricted pairing GVB]RP , describes properly the dissociation of up to triple bonds and...

The title complex, [(C(4)H(9))(4)N](2)[Mo(6)(C(7)H(6)ClN)O(18)], was prepared by the reaction of (Bu(4)N)(4)[α-Mo(8)O(26)] and 2-methyl-5-chloro-aniline hydro-chloride with N,N'-dicyclo-hexyl-carbodiimide as dehydrating agent in dry acetonitrile solution. The aryl-imido ligand is linked to an Mo atom of the Lindqvist-type hexamolybdate anion by an Mo N triple bond, with a bond length of 1.732 (...

Collagen IV networks are ancient proteins of basement membranes that underlie epithelia in metazoa from sponge to human. The networks provide structural integrity to tissues and serve as ligands for integrin cell-surface receptors. They are assembled by oligomerization of triple-helical protomers and are covalently crosslinked, a key reinforcement that stabilizes networks. We used Fourier-trans...

A triple-quadrupole mass spectrometer has been modified for bond-dissociation energy measurements via threshold collision-induced dissociations (TCIDs) by replacing the conventional collision cell with a ring ion guide. Optimal operating conditions for the ring ion guide were determined or derived, and validated using a set of complexes for which bond dissociation energies are known. A comparis...

Single-, double- and triple-decker oximato-bridged Ni(ii) clusters based on pyridine-2-amidoxime (H(2)pyaox) have been synthesized and characterized. The decks have the same tetranuclear cationic units [Ni(4)(Hpyaox)(2)(pyaox)(2)](2+) that are stably present in the reaction solution. Magnetic studies show that uncommon ferromagnetic exchange between the adjacent Ni(ii) ions through the oxime br...

The kinetically unstable propargylisocyanide was reacted with the tetrakis(acetonitrile) copper(I) hexafluorophosphate and formed complex then involved in a copper-catalyzed alkyne-azide cycloaddition reaction (CuAAC). After decomplexation of adduct, isocyanide engaged Ugi reaction. By such complexation, reactions can be carried out on CC triple bond without constraint instability free compound...

The title complex, [Cu(C(26)H(20)NO(2)P(2))(2)], contains a central Cu(II) atom surrounded by two homoleptic bidentate ligands, which form two five-membered chelate rings. The Cu atom binds to four O atoms, resulting in a four-coordinate square-planar complex. The asymmetric unit contains half of the complex, the other half being completed by inversion symmetry. The Cu-O bond lengths have simil...

The synthesis, structure, and reactivity of a thorium metallacyclopentadiene were comprehensively studied. The reduction of (η(5)-C5Me5)2ThCl2 () with potassium graphite (KC8) in the presence of diphenylacetylene (PhC[triple bond, length as m-dash]CPh) yields the first thorium metallacyclopentadiene complex (η(5)-C5Me5)2Th(η(2)-C4Ph4) (). Density functional theory (DFT) studies suggest that the...