M = Ni (II) - ER Publications
... molar ratio in aqueous solution at room temperature resulted in the formation of the novel Schiff bases tetraimine, macrocyclic ligands ( L1 ) : 2,5,11,11-Tetramethyl-8 , 17-dione-1,6,7,9,10,15,16,18-octaaza-cyclo octadeca-1,5,10,14 - Tetraene and (L2 ) : 2,5,11,14-tetramethyl– 8,17 –dithione-1,6,7, ...
... molar ratio in aqueous solution at room temperature resulted in the formation of the novel Schiff bases tetraimine, macrocyclic ligands ( L1 ) : 2,5,11,11-Tetramethyl-8 , 17-dione-1,6,7,9,10,15,16,18-octaaza-cyclo octadeca-1,5,10,14 - Tetraene and (L2 ) : 2,5,11,14-tetramethyl– 8,17 –dithione-1,6,7, ...
The First Precise Molecular Structure of a Monomeric Transition
... cyanide bonding, since carbon and nitrogen are neighbors in the Periodic Table, the certain assignment of the positions of carbon and nitrogen in a structure is often difficult,50 and there are well-documented cases where mistakes have been made.51 Thus, it seemed especially important to unambiguous ...
... cyanide bonding, since carbon and nitrogen are neighbors in the Periodic Table, the certain assignment of the positions of carbon and nitrogen in a structure is often difficult,50 and there are well-documented cases where mistakes have been made.51 Thus, it seemed especially important to unambiguous ...
A mole
... The mole is the SI unit to measure the amount of a substance. One mole equals 6.02 x 1023 particles of the substance (atoms, molecules, ions) Where does the number for the unit come from (and why is it often called Avogadro’s number)? ...
... The mole is the SI unit to measure the amount of a substance. One mole equals 6.02 x 1023 particles of the substance (atoms, molecules, ions) Where does the number for the unit come from (and why is it often called Avogadro’s number)? ...
Lecture8
... Direct nucleophilic addition to an unsaturated ligand (e.g. CO, alkene, allyl, benzene) Because they are electron rich, molecules such as CO, alkenes, polyenes and arenes generally do not react with nucleophiles in the absence of a metal. • Once attached to a metal, these ligands give up some of th ...
... Direct nucleophilic addition to an unsaturated ligand (e.g. CO, alkene, allyl, benzene) Because they are electron rich, molecules such as CO, alkenes, polyenes and arenes generally do not react with nucleophiles in the absence of a metal. • Once attached to a metal, these ligands give up some of th ...
Computational Evidence of the Importance of Substituent Bulk on
... Following their initial discovery1 and subsequent categorization,2 agostic interactions have been found to be extremely common, provided a metal has a low-lying empty valence orbital. In fact, there has been little scrutiny of what factors can assist in stabilizing agostic interactions. Every comple ...
... Following their initial discovery1 and subsequent categorization,2 agostic interactions have been found to be extremely common, provided a metal has a low-lying empty valence orbital. In fact, there has been little scrutiny of what factors can assist in stabilizing agostic interactions. Every comple ...
PDF - ACS Publications - American Chemical Society
... “one sees the intrinsic property of holes being introduced in F(2p) band”.23 We will see the like in the electronic structure of [Cu(CF3)4]−. The Mealli group early on developed a program, CACAO,24 which afforded visual MO analyses based on perturbation theory principles.25 When applied to inorganic ...
... “one sees the intrinsic property of holes being introduced in F(2p) band”.23 We will see the like in the electronic structure of [Cu(CF3)4]−. The Mealli group early on developed a program, CACAO,24 which afforded visual MO analyses based on perturbation theory principles.25 When applied to inorganic ...
tailoringoxidepro
... focuses on rationalization of Au adsorption with the help of Born-Haber cycle, which reveals that the so called redox energy including the electron transfer from the dopant to the Au atom together with the simultaneous structural relaxation of lattice atoms is responsible for enhanced binding. In ad ...
... focuses on rationalization of Au adsorption with the help of Born-Haber cycle, which reveals that the so called redox energy including the electron transfer from the dopant to the Au atom together with the simultaneous structural relaxation of lattice atoms is responsible for enhanced binding. In ad ...
PDF (Chapter1)
... continuing importance. In this light, (phosphino)borates represent an advancement in phosphine synthesis due to the ease of their steric and electronic modification as well as to the fundamentally new properties that are inherent to this class of molecules. 1.2. Neutral ligands/cationic complexes ve ...
... continuing importance. In this light, (phosphino)borates represent an advancement in phosphine synthesis due to the ease of their steric and electronic modification as well as to the fundamentally new properties that are inherent to this class of molecules. 1.2. Neutral ligands/cationic complexes ve ...
Can Transition Metals and Group II Mono
... were less than chemical accuracy.28 Sánchez-Sanz et al. carried out a similar study on homochiral and heterochiral dimers of chalcogen-chalcogen bridges ((HTeYH)2 where Y=O, S, Se, Te) using DFT methods. Though metal coordination was not considered, their investigation concluded that stability diffe ...
... were less than chemical accuracy.28 Sánchez-Sanz et al. carried out a similar study on homochiral and heterochiral dimers of chalcogen-chalcogen bridges ((HTeYH)2 where Y=O, S, Se, Te) using DFT methods. Though metal coordination was not considered, their investigation concluded that stability diffe ...
Redox Non-Innocent Ligands
... Lorkovic, I. M., Duff, R. R., Wrighton, M. S. J. Am. Chem. Soc., 1995, 117, 3617 Luca, O. R., Crabtree, R. H. Chem. Soc. Rev., 2013, 42, 1440 Gregson, C. K. A., Gibson, V. C., Long, N. J. Marshall, E. L., Oxford, P. J., White, A. J. P. J. Am. Chem. Soc., 2006, 128, 7410 ...
... Lorkovic, I. M., Duff, R. R., Wrighton, M. S. J. Am. Chem. Soc., 1995, 117, 3617 Luca, O. R., Crabtree, R. H. Chem. Soc. Rev., 2013, 42, 1440 Gregson, C. K. A., Gibson, V. C., Long, N. J. Marshall, E. L., Oxford, P. J., White, A. J. P. J. Am. Chem. Soc., 2006, 128, 7410 ...
Carbohydrate-Metal Complexes : Structural Chemistry of Stable
... structures [4,5] and summarize the application of EXAFS and XANES methods in the coordination chemistry of carbohydrates [6]. Solid-state and solution complexes with platinumgroup metals are reviewed by Steinborn and Junicke [7]. The coordination chemistry of modified carbohydrates has been summariz ...
... structures [4,5] and summarize the application of EXAFS and XANES methods in the coordination chemistry of carbohydrates [6]. Solid-state and solution complexes with platinumgroup metals are reviewed by Steinborn and Junicke [7]. The coordination chemistry of modified carbohydrates has been summariz ...
Surface-Assisted Assembly of 2D Metal
... symmetry, such as honeycomb structures or similar ones with more complexity, such as kagom1 lattices, have not yet been observed on surfaces. Also in the 3D bulk phase, metal– organic coordination network structures that exhibit an oddnumbered symmetry are much less frequently observed than their ev ...
... symmetry, such as honeycomb structures or similar ones with more complexity, such as kagom1 lattices, have not yet been observed on surfaces. Also in the 3D bulk phase, metal– organic coordination network structures that exhibit an oddnumbered symmetry are much less frequently observed than their ev ...
Dithiolene Complexes Containing N Coordinating Groups and
... tris(dibenzylideneacetone)dipalladium(0) ...
... tris(dibenzylideneacetone)dipalladium(0) ...
14 - the Research Group of Angelika Kühnle
... to reach their equilibrium structure, but rather get trapped in a diffusion-limited state, as demonstrated by the growth of dendrimeric Ag islands on Pt(111) [20]. On the other hand, if the flux of molecules is low and the diffusivity is high, the molecules are able to move freely on the surface, re ...
... to reach their equilibrium structure, but rather get trapped in a diffusion-limited state, as demonstrated by the growth of dendrimeric Ag islands on Pt(111) [20]. On the other hand, if the flux of molecules is low and the diffusivity is high, the molecules are able to move freely on the surface, re ...
Title The Separation mechanism of Am(III) from Eu(III) by
... The selectivity of DGA or NTA ligands toward Am/Eu ions was evaluated by comparing the ΔG values between the Am and Eu systems. All relativistic DFT calculations were performed using the ORCA ver. 3.0.0 program12 with a zero-order regular approximation (ZORA).13 The scalar relativistic effect was con ...
... The selectivity of DGA or NTA ligands toward Am/Eu ions was evaluated by comparing the ΔG values between the Am and Eu systems. All relativistic DFT calculations were performed using the ORCA ver. 3.0.0 program12 with a zero-order regular approximation (ZORA).13 The scalar relativistic effect was con ...
Elementary Steps, the Role of Chemisorbed Oxygen, and the Effects
... steps on *!* site pairs,27 as also found on other metals,21!24,26 but rate constants are significantly larger than those on other metals and cause C!H bond dissociation to become reversible. Fast C!H bond activation on Pd also leads to kinetically detectable coverages by C* and H* intermediates, whic ...
... steps on *!* site pairs,27 as also found on other metals,21!24,26 but rate constants are significantly larger than those on other metals and cause C!H bond dissociation to become reversible. Fast C!H bond activation on Pd also leads to kinetically detectable coverages by C* and H* intermediates, whic ...
Synthesis, Structure, and Spectroscopic Properties of Vanadium(III
... A series of vanadium(II1) and -(IV) complexes of the type [L2V]BPh4,[LVCI,DMF], [LVOCIDMF], and [LVO(acac)] where L is either the anion of hydridotris(pyrazolyl)borate, H B ( ~ z ) or ~ , hydridotris(3,5-dimethylpyrazolyl)borate, HB(Me2pz),, have been synthesized and characterized by elemental analy ...
... A series of vanadium(II1) and -(IV) complexes of the type [L2V]BPh4,[LVCI,DMF], [LVOCIDMF], and [LVO(acac)] where L is either the anion of hydridotris(pyrazolyl)borate, H B ( ~ z ) or ~ , hydridotris(3,5-dimethylpyrazolyl)borate, HB(Me2pz),, have been synthesized and characterized by elemental analy ...
Iron-only hydrogenase: Synthetic, structural and reactivity studies of
... {Fe(I)distal –Fe(II)} arrangement comes from studies of synthetic {2Fe3S}-systems [22,35] and from DFT calculations [36] and this is now the generally accepted oxidation-state arrangement of the subsite. Although the intermediate 7 possesses structural elements of the subsite of {Hox (CO)}, electron ...
... {Fe(I)distal –Fe(II)} arrangement comes from studies of synthetic {2Fe3S}-systems [22,35] and from DFT calculations [36] and this is now the generally accepted oxidation-state arrangement of the subsite. Although the intermediate 7 possesses structural elements of the subsite of {Hox (CO)}, electron ...
Theoretical Modeling of Magnesium Ion Imprints in the Raman
... react quite specifically, exhibiting strong affinity to particular binding sites.4 Anions, such as halogens, appear more important for water bulk properties.5 It is clear that ionic physical properties are modulated by the hydration shell and interactions with the water molecules, but determination ...
... react quite specifically, exhibiting strong affinity to particular binding sites.4 Anions, such as halogens, appear more important for water bulk properties.5 It is clear that ionic physical properties are modulated by the hydration shell and interactions with the water molecules, but determination ...
ARTICLES
... After exiting the desolvation tube, ions are focused with a tube lens (C) and pass through a 1 mm diameter skimmer (D) typically held at 5-30 V, into the source chamber maintained at 3 × 10-4 Torr by a 6 in. diffusion pump. A 10 cm long home-built octopole ion guide24,25 (E) leads the ions into an r ...
... After exiting the desolvation tube, ions are focused with a tube lens (C) and pass through a 1 mm diameter skimmer (D) typically held at 5-30 V, into the source chamber maintained at 3 × 10-4 Torr by a 6 in. diffusion pump. A 10 cm long home-built octopole ion guide24,25 (E) leads the ions into an r ...
Structural and Functional Aspects of Metal Sites in Biology
... geometric structure, the ever-increasing crystallographic database of protein structure assumes an even greater significance. One need only contemplate the active-site structures of, inter alia, such complex molecules as nitrogenase,1 cytochrome c oxidase,2,3 sulfite reductase,4 and ceruloplasmin5 r ...
... geometric structure, the ever-increasing crystallographic database of protein structure assumes an even greater significance. One need only contemplate the active-site structures of, inter alia, such complex molecules as nitrogenase,1 cytochrome c oxidase,2,3 sulfite reductase,4 and ceruloplasmin5 r ...
Acta Chim. Slov. 2000, 47, 179−185. 179 Co(II), Ni(II) and Cu(II
... be notice. These transition are characteristic to the tetrahedral environment around the Ni2+ ion. The value of the magnetic moment, 3.52 BM, confirmed that structure. Using the method of Ballhausen7 we calculate values Dq = 450 cm -1 and B = 772. The electronic spectrum of the Ni(TNAE)2Cl2 could be ...
... be notice. These transition are characteristic to the tetrahedral environment around the Ni2+ ion. The value of the magnetic moment, 3.52 BM, confirmed that structure. Using the method of Ballhausen7 we calculate values Dq = 450 cm -1 and B = 772. The electronic spectrum of the Ni(TNAE)2Cl2 could be ...
Binuclear Metal Complexes of a Doubly Bridged Cyclopentadienyl
... compounds; hence, the intramolecular distance between two cis-coordinated metal centers may lie in the region of ca.250-500 pm and possibly an even greater variation can occur. This augurs well for cooperative chemical phenomena that rely on substrate binding by an induced-fit mechanism. For example ...
... compounds; hence, the intramolecular distance between two cis-coordinated metal centers may lie in the region of ca.250-500 pm and possibly an even greater variation can occur. This augurs well for cooperative chemical phenomena that rely on substrate binding by an induced-fit mechanism. For example ...