(Z)-3-Ferrocenyl-2-(4-pyridyl)-propene-nitrile.
Ontology highlight
ABSTRACT:
SUBMITTER: Fu XQ
PROVIDER: S-EPMC2961982 | biostudies-literature |
REPOSITORIES: biostudies-literature
Similar Datasets
Project description:The mol-ecular structure of the title compound, [Fe(C(5)H(5))(C(13)H(9)N(2))], (I), is analogous to that of the compound (Z)-3-ferrocenyl-2-phenyl-acrylonitrile [Cao & Ye (2008). Acta Cryst. E64, m822], (II), with the pyridine ring in (I) replacing the benzene ring in (II). While the corresponding bond distances and angles in the two compounds show no significant differences, the two dihedral angles between the planes through the acrylonitrile group and the two rings attached to it (substituted Cp and pyridine) of 16.8?(4) and 20.1?(4)° in (I) are different from the corresponding dihedral angles [19.6?(3) and 6.5?(4)°] in (II). The unsubstituted ring is disordered over two positions, with site-occupancy factors of 0.70?(1) and 0.30?(1). The major and minor components of the disordered ring are almost coplanar and are also parallel to the substituted cyclo-penta-diene ring plane, with a dihedral angle of 0.3?(6)°.
| S-EPMC2960549 | biostudies-literature
Project description:In the title compound, [FeIr(C5H5)(C20H14N3)Cl3]·2CH3CN, the central Ir(III) atom is sixfold coordinated by three chloride ligands and three terpyridine N atoms in a slightly distorted octa-hedral fashion. The terpyridine ligand is functionalized at the 4'-position with a ferrocenyl group, the latter being in an eclipsed conformation. In the crystal, mol-ecules are stacked in rows parallel to [001], with the aceto-nitrile solvent mol-ecules situated between the rows. An extensive network of intra- and inter-molecular C-H?Cl inter-actions is present, stabilizing the three-dimensional structure.
| S-EPMC4350693 | biostudies-literature
Project description:The synthesis of 1-Fc- (3), 1-Br-6-Fc- (5 a), 2-Br-7-Fc- (7 a), 1,6-Fc2 - (5 b), 2,7-Fc2 -pyrene (7 b), 3,6-Fc2 -9,10-phenanthrenedione (10), and 3,6-Fc2 -9,10-dimethoxyphenanthrene (12; Fc=Fe(η5 -C5 H4 )(η5 -C5 H5 )) is discussed. Of these compounds, 10 and 12 form 1D or 2D coordination polymers in the solid state. (Spectro)Electrochemical studies confirmed reversible Fc/Fc+ redox events between -130 and 160 mV. 1,6- and 2,7-Substitution in 5 a (E°'=-130 mV) and 7 a (E°'=50 mV) influences the redox potentials, whereas the ones of 5 b and 7 b (E°'=20 mV) are independent. Compounds 5 b, 7 b, 10, and 12 show single Fc oxidation processes with redox splittings between 70 and 100 mV. UV/Vis/NIR spectroelectrochemistry confirmed a weak electron transfer between FeII /FeIII in mixed-valent [5 b]+ and [12]+ . DFT calculations showed that 5 b non-covalently interacts with the single-walled carbon nanotube (SWCNT) sidewalls as proven by, for example, disentangling experiments. In addition, CV studies of the as-obtained dispersions confirmed exohedral attachment of 5 b at the SWCNTs.
| S-EPMC7064959 | biostudies-literature
Project description:In the title coordination polymer, {[FeMn(C(5)H(5))(C(13)H(7)O(4))(C(10)H(9)N(3))(H(2)O)]·CH(3)OH·H(2)O}(n), the Mn(II) ion has a distorted octa-hedral coordination geometry and is ligated by two N atoms from two di-2-pyridyl-amine mol-ecules, three O atoms from two 5-ferrocenyl-benzene-1,3-dicarboxyl-ate anions and one O atom from a coordinated water mol-ecule. The Mn-O distances range from 2.151?(2) to 2.5093?(19)?Å, while the Mn-N distances are 2.226?(2) and 2.248?(2)?Å. Each 5-ferrocenyl-benzene-1,5-dicarboxyl-ate anion links to two Mn(II) ions, resulting in a chain along the b axis. A three-dimensional network of N-H?O and O-H?O hydrogen bonds helps to stabilize the crystal packing.
| S-EPMC3152059 | biostudies-literature
Project description:In the title compound, [Fe(C(5)H(5))(C(5)H(6)O(3)P)], the phosphate group is bonded to the ferrocene unit with a P-C bond length of 1.749?(3)?Å. In the crystal, six ferrocenyl-phospho-nic acid mol-ecules are connected by 12 strong inter-molecular O-H?O hydrogen bonds, leading to the formation of a highly distorted octa-hedral cage. The volume of the octa-hedral cage is about 270?Å(3).
| S-EPMC3212161 | biostudies-literature
Project description:After five decades of largely serendipitous (albeit formidable) progress, catalyst design in Ziegler-Natta olefin polymerization, i.e., the rational implementation of new active species to target predetermined polyolefin architectures, has ultimately become a realistic ambition, thanks to a much deeper fundamental understanding and major advances in the tools of computational chemistry. In this article, we discuss, as a case history, a unique class of stereorigid C2-symmetric bis(phenoxy-amine)Zr(IV) catalysts with controlled kinetic behavior. A large variety of polypropylene microstructures have been obtained with these catalysts by modulating the steric demand of one key substituent, without altering the nature and symmetry of the ancillary ligand framework, under the guidance of computer modeling. This unusual achievement is relevant per se and for the perspective implications in catalyst discovery.
| S-EPMC1622825 | biostudies-literature
Project description:Deprotonation of N,N-diisopropyl-C-ferrocenylaldiminium triflate 2 cleanly leads to the corresponding 1,2-diamino-1,2-diferrocenylethene 3, the dimer of the desired (amino)(ferrocenyl)carbene. Fulvene 6, obtained by addition of the lithium salt of tetramethylcyclopentadiene to methoxyformamidinium methylsulfate 5, reacts with dicarbonylcyclopentadienylbromoiron(II), and with a mixture of FeCl(2) and Cp* lithium salt, affording the corresponding tetramethylferrocenylaldiminium salt 7, and nonamethylferrocenylaldiminium salt 8, respectively. Although the deprotonation of 7 gives a complex mixture of products, the treatment of 8 at -78 °C with sodium hexamethyldisilazide allowed for the isolation of the corresponding (amino)(ferrocenyl)carbene 9 as a yellow powder. However, even in the solid state, it is stable for less than 48 h at -20 °C. In addition to NMR spectroscopy, evidence for the carbene nature of 9 was found by a trapping experiment with sulfur that leads to the corresponding adduct 10, which was characterized by a single crystal X-ray diffraction study.
| S-EPMC3374656 | biostudies-literature
Project description:The title complex, [Fe(C(5)H(5))(C(13)H(11)N(2)O(3))], was prepared via self-assembly using ferrocenyl hydrazide and ethyl salicylate. The compound is potentially a tridentate ferrocene-based ligand. The conformation of the mol-ecule allows the formation of an intra-molecular N-H?O hydrogen bond involving the hydroxyl group. The CONHNHCO unit and the rings bonded to it are nearly coplanar. The crystal structure is stabilized by inter-molecular O-H?O(carbon-yl) and N-H?O(carbon-yl) hydrogen bonds.
| S-EPMC2915112 | biostudies-literature
Project description:Ferrocenyl thioketones reacted with donor-acceptor cyclopropanes in dichloromethane at room temperature in the presence of catalytic amounts of Sc(OTf)3 yielding tetrahydrothiophene derivatives, products of formal [3 + 2]-cycloaddition reactions, in moderate to high yields. In all studied cases, dimethyl 2-arylcyclopropane dicarboxylates reacted with the corresponding aryl ferrocenyl thioketones in a completely diastereoselective manner to form single products in which (C-2)-Ar and (C-5)-ferrocenyl groups were oriented in a cis-fashion. In contrast, the same cyclopropanes underwent reaction with alkyl ferrocenyl thioketones to form nearly equal amounts of both diastereoisomeric tetrahydrothiophenes. A low selectivity was also observed in the reaction of a 2-phthalimide-derived cyclopropane with ferrocenyl phenyl thioketone.
| S-EPMC7296194 | biostudies-literature
Project description:In this work, a theoretical framework is developed to explain and predict changes in the product distribution of the propene dimerization reaction, which yields a mixture of C6 olefin isomers, resulting from the use of different porous materials as catalysts. The MOF-74 class of materials has shown promise in catalyzing the dimerization of propene with high selectivity for valuable linear olefin products. We show that experimentally observed changes in the product distribution can be explained in terms of the contribution of the pores to the free energy of formation, which are directly computed using molecular simulation. Our model is used to screen a library of 118 existing and hypothetical MOF and zeolite structures to study how product distribution can be tuned by changing pore size, shape, and composition of porous materials. Using these molecular descriptors, catalyst properties are identified that increase the selective reaction of linear olefin isomers, which are valued as industrial feedstocks. A pore size commensurate with the size of the desired linear products enhances linear conversion by sterically hindering the branched isomers. Another promising feature is the presence of open metal sites, which interact with the olefin ?-bond to provide favorable binding sites for the linear isomers.
| S-EPMC5557611 | biostudies-literature