Crystal structures of 2‐ chloro cinnamoyl phenolate (I) and 3‐chloro cinnamanilide (II)

The title compounds (I) and (II) crystallize in the monoclinic space group P2₁/c and orthorhombic space group Pbca respectively. The inter‐planar angle between the two phenyl rings are 55° in I and 24.5(1)° in II. The molecular packing of the compounds I and II are stabilized by C‐H…O and C‐H…π, and N‐H…O, C‐H…O and C‐H…π interactions, respectively. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Supramolecular structures of 2‐cyano‐3‐di­methyl­amino‐N‐(4‐methyl­phenyl)­acryl­amide and 2‐cyano‐3‐di­methyl­amino‐N‐(2‐methoxy­phenyl)­acryl­amide

In the title compounds, C₁₃H₁₅N₃O, (I), and C₁₃H₁₅N₃O₂, (II), the dihedral angles between the planes of the phenyl ring and the amide group are 4.1 (1) and 20.7 (1)°, respectively. The mol­ecules adopt a fully extended conformation, aided by intramolecular interactions. The molecular structures of (I) and (II) display different crystal packing and hydrogen‐bonding networks.     

Crystal Structure of 2‐methyl cinnamanilide and 2‐methoxy cinnamanilide

The crystal structures of two cinnamanilide derivatives 2‐methyl cinnamanilide (C₁₆ H₁₅ N O – compound I) and 2‐methoxy cinnamanilide (C₁₆ H₁₅ N O₂ – compound II) are reported. In both crystal structures, the cinnamamide group is almost planar. The inter‐planar angle between the two phenyl rings are 71.6(1)° for compound I and 7.5(1)° for compound II. The N‐H…O and C‐H…O type of hydrogen bond interactions between the amide group and the carbonyl group stabilizes the molecular packing as chains in the crystal lattice.     

A novel discrete dinuclear copper(II)–gadolinium(III) complex derived from a Schiff base ligand [Cu(salbn)Gd(NO3)3·H2O] (salbn): N,N′-butylenebis(salicylideaminato)

The synthesis, X-ray and e.p.r. spectral studies of a 3d–4f couple are described here. The crystal structure of [Cu(salbn)Gd(NO₃)₃·H₂O], (2), salbn = N,N-butylenebis(salicylideaminato), has been determined by X-ray crystallography. Compound (2) crystallizes in the monoclinic system, space group p21/n, with a = 9.025(1), b = 22.912(1), c = 12.790(1) Å, = 99.36(1), Z = 4. The deviations of the four coordinating atoms (O(1)O(2)N(1) and N(2) of salbn and the copper atom is displaced from the plane in spite of the lack of any apical ligand. The gadolinium(III) ion is nine-coordinated by the two oxygen atoms of the salbn moiety, three bidentate nitrate ions and one water molecule. The geometry of Gd^III can be described as a square antiprism, in which compound Cu^II and Gd^III are bridged by the two phenolic oxygens of salbn. The Cu^II–Gd^III distance is 3.269(1) Å. The bridging core CuO2Gd is a butterfly shape. Significant distortion was observed for the complex having the larger diamino string. The title compound exhibits seven e.s.r. transitions with |D| = 0.0467 cm^–1, which demonstrates the existence of zero field splitting. This outcome indicates that compound (2) consists of a perfectly isolated dinuclear Cu–Gd core and steric bulk alters the dihedral angle in the Cu–O–Gd bridge.     

Importance of hydrogen bonding for second harmonic generation effect: X-ray diffraction and DFT study on S-benzyl isothiouronium chloride

X-ray diffraction study of the nonlinear optical (NLO) material S-benzyl isothiouronium chloride (C₈H₁₁N₂SCl) (SBTC) is reported for the first time. The single crystal of SBTC is orthorhombic with space group Pbca. SBTC exhibits second-order NLO susceptibility, and this study shows that hydrogen bonding is, in part, responsible for this. The present work shows that C-H?Cl and N-H?Cl hydrogen bonds direct the nature of the three-dimensional lattice. Such intermolecular interactions help to extend the molecular charge transfer into the supramolecular realm, the charge transfer originating as a consequence of the high level of molecular planarity and strong donor-to-acceptor interactions. Density functional theory (DFT) calculation and atom-in-molecule (AIM) analysis has been carried out to study the nature of hydrogen involved in the SBTC complex.     

Synthesis, spectroscopic, structural and electrochemical studies of nickel(II) and copper(II) complexes derived from 2-hydroxy-4-methacryloyloxybenzaldehyde

The free Schiff bases H₂MABCE, H₂MABCP, and H₂MABCT and their complexes [Ni(MABCE)], [Ni(MABCP)], [Ni(MABCT)], [Cu(MABCE)], [Cu(MABCP)], and [Cu(MABCT)] have been synthesized and characterized by spectroscopic, cyclic voltammetric, and thermal studies. The geometry around nickel is square planar with N₂O₂ donor atoms. Cyclic voltammetric studies of the Ni(II) complexes show one-electron quasi-reversible waves corresponding to Ni(II)/Ni(I) and Ni(II)/Ni(III) processes. The Cu(II) complexes exhibit an irreversible well defined one electron transfer reduction peak in the range of ?0.34 to ?1.08 V. The electronic spectra of the complexes suggest a four-coordinate geometry. The crystal structure of the ligand H₂MABCT and the complex [Ni(MABCP)] have also been reported. The mean Ni–N and Ni–O bond distances are Ni–N = 1.849(4) and Ni–O = 1.837(4) Å.     

Fission isotope release kinetics and its sorption on insitu formed MnO2 during the dissolution of fission isotope substituted chromium oxide in HMnO4

Journal of Radioanalytical and Nuclear Chemistry - Fission isotopes contribute approximately 10% of the total radioactivity removed from the heat transport circuit of reactor systems during the...