3D molecular network and magnetic ordering, formed by multi-dentate magnetic couplers, bis(benzene)chromium(i) and [1,2,5]thiadiazolo[3,4-c][1,2,5]thiadiazolidyl

Abstract

The reaction between bis(benzene)chromium(0), Cr0(C6H6)2, and [1,2,5]thiadiazolo[3,4-c][1,2,5]thiadiazole (abbreviated as TDTD) formed single crystals of the 1 : 1 salt, [CrI(C6H6)2]+[TDTD]-. The crystal structure of [Cr(C6H6)2][TDTD] belongs to the monoclinic P21/c space group, and involves a CdSO4-type network (or quartz dual net), which is formed by CHN hydrogen bonds between [Cr(C6H6)2]+ (S = 1/2) and [TDTD]- (S = 1/2). In addition to this network, the two components form an alternating chain crystal with a π-π overlap along the [110] and [11[combining macron]0] directions. The theoretical calculations for the pairwise intermolecular magnetic exchange interactions in [Cr(C6H6)2][TDTD] reveal the presence of 3D interactions, ranging from an antiferromagnetic interaction of -8.96 cm-1 to a ferromagnetic one of 1.70 cm-1. The temperature dependence of the paramagnetic susceptibility χp indicates the dominance of an antiferromagnetic interaction with a negative Weiss constant of -4.8 K and a magnetic ordering at 8 K, which can be characterized in terms of weak ferromagnetism.

Chalcogen-bonded donor–acceptor complexes of 5,6-dicyano[1,2,5]selenadiazolo[3,4-b]pyrazine with halide ions

“…1 They are best known as p-acceptors for conductive materials for organic electronics, 2,3 and charge-transfer (CT) complexes, 4 as well as precursors of stable radical anions (RAs). [5][6][7][8][9][10][11][12][13] Their p-electronic structure can be finely tuned to such an extent that they act as electron acceptor and donor towards each other. 14 Also, chalcogenadiazoles exhibit s-donor properties, e.g.…”

Ionization of Decamethylmanganocene: Insights from the DFT-Assisted Laser Spectroscopy

“…With the discovery of this iconic metal complex, a new era of organometallic chemistry has started. Currently, metallocenes are of ever-increasing interest among researchers in fundamental and applied science, since they are relevant to the modern theories of metal–ligand bonding [ 3 , 4 , 5 , 6 ], electro- and magnetochemistry [ 7 , 8 , 9 , 10 , 11 , 12 , 13 ], metallopolymers [ 14 , 15 , 16 , 17 , 18 ], biomedicine [ 19 , 20 , 21 , 22 ], catalysis [ 23 , 24 , 25 ], nanoelectronics [ 26 , 27 , 28 , 29 , 30 , 31 , 32 ] and molecular machines [ 33 , 34 , 35 ]. Many applications of metallocenes take advantage of their pronounced reducing properties, which allow for the easy formation of stable or reactive sandwich ions [ 7 , 8 , 9 , 10 , 14 , 15 , 16 , 23 , 24 , 25 , 26 , 27 , 28 , 29 , 30 , 33 ,…”

Effect of Aromatic System Expansion on Crystal Structures of 1,2,5-Thia- and 1,2,5-Selenadiazoles and Their Quaternary Salts: Synthesis, Structure, and Spectroscopic Properties

“…Due to their unique physical and chemical characteristics, molecules containing the 2,1,3benzothiadiazole and/or 2,1,3-benzoselenadiazole unit are mainly known as components used in construction of optoelectronic devices, including organic light-emitting diodes (OLEDs), solar cells, and liquid crystals [1][2][3][4][5][6][7]. Apart from that, these systems are also building blocks in crystal engineering [8], self-assembly of supramolecular capsules [9,10], macrocycles, and polymers [11].…”