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C18H14S2, monoclinic, P21/c (no. 14), a = 10.196(3) Å, b = 14.756(4) Å, c = 9.508(3) Å, β = 103.965(14)°, V = 1388.3(7) Å3, Z = 4, Rgt(F) = 0.0480, wRref(F2) = 0.1207, T = 200(2) K.

C24H32BN10O2Fe, orthorhombic, Pca21 (no. 29), a = 19.053(4) Å, b = 9.0666(18) Å, c = 16.439(3) Å, V = 2839.8(10) Å3, Z = 4, Rgt(F) = 0.0482, wRref(F2) = 0.1194, T = 123(2) K.

The electrochemical-induced C–H methylthiolation of electron-rich aromatics has been accomplished via a three component cross-coupling strategy. Potassium thiocyanate (KSCN) as both the supporting electrolyte and sulfur source and methanol as the methylation reagent are used. This protocol is versatile for various (hetero)aromatic compounds such as aniline, anisole and indole. The reaction proceeds under mild conditions without any metal catalyst, exogenous oxidant and highly toxic sulfur reagent. Importantly, such an electrochemical-induced methylthiolated reaction could be easily scaled up with good efficiency. [ABSTRACT FROM AUTHOR]

Two different polymorphs of a new tetraphenylethene-based Schiff base 4-methoxy-2-(((4-(1,2,2-triphenylvinyl)phenyl)imino)methyl)phenol (TPENOMe) were obtained, which exhibit totally different photochromic and fluorescence properties. The square block-like crystal (TPENOMe-a) exhibits very weak fluorescence and reversible photochromic behavior, while the needle-like crystal (TPENOMe-b) emits relatively stronger orange fluorescence without photochromism. Detailed investigations of the crystal structures, fluorescence spectra and femtosecond transient absorption spectra of the two different polymorphs demonstrate that the different photoinactivation ways resulting from significantly different crystal packing styles may be responsible for the unprecedented various properties. Moreover, TPENOMe-a can be applied as visible light responsive rewritable paper with inkless writing and self-erasing properties. For the rewritable paper, 450 nm blue light can serve as the pen, while 460 to 570 nm light and white light are employed as the eraser. TPENOMe-b combined with TPENOMe-a can be used as a reusable data encryption material with both static and dynamic encryption–decryption processes. [ABSTRACT FROM AUTHOR]

A cyanide-bridged Cr III Co II bimetallic complex [Cr(bpb)(CN) 2 Co(L N5 )·2H 2 O·ClO 4 ] n (bpb 2− = 1,2-bis(pyridine-2-carboxamido)benzenate, L N5 = 2,13-dimethyl-3,6,9,12,18-pentaazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene) ( 1 ) has been synthesized by the reaction of [Co II (L N5 )(H 2 O) 2 ](ClO 4 ) 2 with the trans -dicyanidechromate(III) building block K[Cr III (bpb)(CN) 2 ]. X-ray single crystal diffraction analysis shows that complex 1 exhibits a cyanide-bridged Cr(III) and Co(II) alternating one-dimensional (1D) wave-like structure. Magnetic investigations show that complex 1 displays over all ferromagnetic coupling between Cr(III) and Co(II) through cyanide bridge with long-range antiferromagnetic ordering of T N = 9.4 K. The typical metamagnet behaviors were observed with the critical field of ca . 2.6 kOe at 2.0 K. [ABSTRACT FROM AUTHOR]

Atypically anisotropic and large changes in magnetic susceptibility, along with a change in crystalline shape, were observed in a CoII complex at near room temperature. This was achieved by combining oxalate molecules, acting as rotor, and a CoII ion with unquenched orbital angular momentum. A thermally controlled 90° rotation of the oxalate counter anion triggered a symmetry-breaking ferroelastic phase transition, accompanied by contraction-expansion behavior (ca. 4.5 %) along the long axis of a rod-like single crystal. The molecular rotation induced a minute variation in the coordination geometry around the CoII ion, resulting in an abrupt decrease and a remarkable increase in magnetic susceptibility along the direction perpendicular and parallel to the long axis of the crystal, respectively. Theoretical calculations suggested that such an unusual anisotropic change in magnetic susceptibility was due to a substantial reorientation of magnetic anisotropy induced by slight disruption in the ideal D3 coordination environment of the complex cation. [ABSTRACT FROM AUTHOR]

C18H14S2, monoclinic, P21/c (no. 14), a = 10.196(3) Å, b = 14.756(4) Å, c = 9.508(3) Å, β = 103.965(14)°, V = 1388.3(7) Å3, Z = 4, Rgt(F) = 0.0480, wRref(F2) = 0.1207, T = 200(2) K. [ABSTRACT FROM AUTHOR]

This work reports a systematic ab initio and chemical kinetic study of the rate constants for hydrogen atom abstraction reactions by hydroxyl radical (OH) on typical isomers of unsaturated C6 methyl esters at the CBS/QB3 level of theory. The high-pressure limit rate constants at different reaction sites for all the methyl esters in the temperature range from 500 to 2000 K are calculated via transition-state theory with the Wigner method for quantum tunneling effect and fitted to the modified three parameters Arrhenius expression using least-squares regression. Further, a branching ratio analysis for each reaction site has been performed. [ABSTRACT FROM AUTHOR]

C28H18N2, orthorhombic, Pccn (no. 56), a = 9.8955(6) Å, b = 11.0163(6) Å, c = 19.9752(14) Å, V = 2177.5(2) ų, Z = 4, Rgt(F) = 0.0402, wRref(F²) = 0.1012, T = 123(2) K. [ABSTRACT FROM AUTHOR]

A cyanide-bridged FeIII–CoII heterometallic complex {[Fe(1-CH3im)(CN)5][Co(H2O)2]}n·3H2O (1-CH3im=1-methylimadazole) (2) has been synthesized by the reaction of CoII(ClO4)2·6H2O with the pentacyanideferrite(III) building block (Ph4P)2[FeIII(1-CH3im)(CN)5]·4.5H2O (1). X-Ray single crystal diffraction analysis shows that complex 2 has a two-dimensional (2D) grid-like structure. Magnetic investigations show that complex 2 displays long-range antiferromagnetic ordering with T N =9.45K. The typical metamagnetic behaviors were observed with the critical field of ca. 4000Oe at 1.82K. [ABSTRACT FROM AUTHOR]

A new azido-bridged copper(II) complex, [Cu(dmp)(µ 1,1-N3)(µ 1,3-N3)] n (1) (dmp = 3,5-dimethylpyrazole), has been structurally and magnetically characterized. X-ray diffraction analysis indicates that the compound consists of double end-on (EO) azido-bridged dimers which are linked by single end-to-end (EE) azide bridges to form a 2-D layer-like structure. Magnetic investigation demonstrates an overall ferromagnetic interaction in 1 and both azide bridges (EE and EO) transmit ferromagnetic coupling. At low temperature (T < 2.5 K), the compound exhibits some metamagnetic behavior. [ABSTRACT FROM AUTHOR]

Cyanide-bridged Mn(iii)–Fe(iii) complexes have been synthesized in order to find new molecular materials with interesting magnetic properties. 1D complexes of trans-dicyanoferrite(iii), [Mn(5-Cl-salen)Fe(bpClb)(CN)2]·0.67MeCN·0.5H2O (1), [Mn(5-Cl-salen)Fe(bpb)(CN)2]·0.5H2O·MeOH (2), [Mn(5-Br-salen)Fe(bpb)(CN)2]·0.5H2O·MeOH (3), and [Mn(5-Me-salen)Fe(bpb)(CN)2]·0.5H2O·MeOH (4) have been prepared and characterized by X-ray single-crystal structure analysis and magnetic measurements. All complexes possesses 1D chains of alternate [Mn(5-R-salen)]+and [Fe(bpRb)(CN)2]−units that are linked by two trans-cyanide ligands of [Fe(bpRb)(CN)2]−. Magnetic studies reveal that they exhibit overall intermetallic ferromagnetic coupling, while complex 4shows a frequency-dependent AC magnetic susceptibility typical of a single-chain magnet. [ABSTRACT FROM AUTHOR]