Molecular structures of nickel(II) monochelates of a racemic tridentate ligand and co-ligand induced structural variations

2011 ◽  
Vol 365 (1) ◽  
pp. 177-182 ◽  
Author(s):  
Himanshu Sekhar Jena ◽  
Japyesan Subramanian ◽  
Vadivelu Manivannan
Keyword(s):  
Molecular Structures ◽  
Tridentate Ligand ◽  
Structural Variations

Structural and spectroscopic studies of transition metal nitrite complexes. VIII. Crystal structures and spectra of three pentanuclear species with stoichiometry [Ni5(N-substituted ethane-1,2-diamine)4(OH)2(NO2)8]

1981 ◽  
Vol 34 (10) ◽  
pp. 2139 ◽  
Author(s):  
AJ Finney ◽  
MA Hitchman ◽  
CL Raston ◽  
GL Rowbottom ◽  
AH White
Keyword(s):  
Transition Metal ◽  
Crystal Structures ◽  
General Formula ◽  
Infrared Spectra ◽  
Spectroscopic Studies ◽  
Molecular Structures ◽  
Structural Variations ◽  
Crystal And Molecular Structures

The preparation of a series of novel compounds of general formula [Ni5L4(NO2)8(OH)2] formed by ethane-1,2-diamine or one of five N-substituted ethane-1,2-diamines (L) is described. The crystal and molecular structures of the ethane-1,2-diamine, N,N'-diethylethane-1,2-diamine and N,N-dimethylethane-1,2-diamine complexes are reported. Each compound contains a planar, pentameric arrangement of nickel(II) ions, linked by bridging hydroxide and nitrite ligands. The details of the nitrite bridges differ among the complexes, causing differences in their electronic and infrared spectra. The structural variations are probably caused by the differing steric requirements of the amine substituents.

Synthesis and structure of iron(III) complexes of amine-bis(phenolate) ligands

2014 ◽  
Vol 92 (8) ◽  
pp. 758-764 ◽  
Author(s):  
Elliott F. Chard ◽  
John R. Thompson ◽  
Louise N. Dawe ◽  
Christopher M. Kozak
Keyword(s):  
Single Crystal ◽  
Molecular Structures ◽  
Tridentate Ligand ◽  
Lithium Salts ◽  
X Ray ◽  
Trigonal Bipyramidal ◽  
Phenolate Ligands ◽  
Tetrahedral Iron

The synthesis and structures of four new iron(III) amine-bis(phenolate) complexes are reported. Reaction of anhydrous FeCl3 with the diprotonated tridentate ligand isopropyl-N,N-bis(2-methylene-4-t-butyl-6-methylphenol) (H2L1) and NEt3 produces the trigonal bipyramidal iron(III) complex [NEt3H]+ [FeCl2L1]– (1). The reaction of FeBr3 with the sodium or lithium salts, Na2L1 and Li2L2, results in the formation of FeBr2L1H (2) and FeBr2L2H (3), tetrahedral iron(III) complexes possessing two bromide ligands and quaternized ammonium fragments. A trigonal bipyramidal FeIII hydroxido-bridged dimer, [Fe(μ-OH)L2]2 (4), was also isolated during the synthesis of 3. Single-crystal X-ray molecular structures have been determined for complexes 1–4 and H2L2.

scholarly journals Synthesis and Characterization of (Fe(II),Co(II),Ni(II) and Cu(II)) Complexes with Schiff Base derived from [benzoyl hydrazine] with [benzyl mono oxime]

2009 ◽  
Vol 6 (4) ◽  
pp. 748-756
Author(s):  
Baghdad Science Journal
Keyword(s):  
Magnetic Susceptibility ◽  
Glacial Acetic Acid ◽  
Molecular Structures ◽  
Tridentate Ligand ◽  
Synthesis And Characterization ◽  
Spectroscopic Methods ◽  
Conductivity Measurements ◽  
Benzoyl Hydrazine ◽  
Metal Ligand

The reaction of [Benzoyl hydrazine] with [Diphenyl mono oxime] and Glacial acetic acid was carried out in methanol gave a new tridentate ligand [Benzoic acid (2-hydroxyimino- 1, 2-diphyneylethylidene) - hydrazide]. This ligand was reacted with some metal ions (Fe(II), Co(II), Ni(II), and Cu(II)) in methanol with (1:1) metal : ligand ratio to give a series of new complexes of the general formula [M(L)Cl2.H2O], where M= Fe(11), Co(11), Ni(11) and Cu(11). All compounds were characterized by spectroscopic methods (I.R, UV-Vis), elemental microanalysis (C.H.N), atomic absorption, magnetic susceptibility, and conductivity measurements. From the obtained data the proposed molecular structures were suggested for the complexes of Fe (II), Co (II), Ni (II) and Cu (II) are of geometric octahedral.

Iron(II)–alkoxide and –aryloxide complexes of a tris(thioether)borate ligand: synthesis, molecular structures, and implications on the origin of instability of their iron(II)–catecholate counterpart

2021 ◽  
Vol 77 (9) ◽  
pp. 544-550
Author(s):  
Peng Wang ◽  
Glenn P. A. Yap ◽  
Charles G. Riordan
Keyword(s):  
Structural Information ◽  
Molecular Structures ◽  
Tridentate Ligand ◽  
Binding Modes ◽  
Catecholate Complex ◽  
Successful Isolation ◽  
Multinuclear Complexes ◽  
Synthetic Routes ◽  
Potential Use ◽  
Shed Light

The phenyltris[(tert-butylthio)methyl]borate ligand, [PhTt tBu], has been studied extensively as a platform for coordination, organometallic, and bioinorganic chemistry, especially with 3d metals. While [PhTt tBu]Co(3,5-DBCatH) (3,5-DBCatH is 3,5-di-tert-butylcatecholate), a CoII–monoanionic catecholate complex, was successfully isolated to model the active site of cobalt(II)-substituted homoprotocatechuate 2,3-dioxygenase (Co-HPCD) [Wang et al. (2019). Inorg. Chim. Acta, 488, 49–55], its iron(II) counterpart, [PhTt tBu]Fe(3,5-DBCatH), was not accessible via similar synthetic routes. Switching the nucleophile from catecholate to alkoxide or aryloxide, however, led to the successful isolation of three highly air-sensitive FeII–alkoxide and –aryloxide complexes, namely, (triphenylmethoxo){tris[(tert-butylsulfanyl)methyl]phenylborato-κ3 S,S′,S′′}iron(II), [Fe(C21H38BS3)(C19H15O)], (2), (2,6-dimethylphenolato){tris[(tert-butylsulfanyl)methyl]phenylborato-κ3 S,S′,S′′}iron(II), [Fe(C21H38BS3)(C8H9O)], (3), and bis{μ-tris[(tert-butylsulfanyl)methyl]phenylborato-κ3 S,S′:S′′}bis[(phenolato-κO)iron(II)] toluene disolvate, [Fe2(C21H38BS3)2(C6H5O)2]·2C7H8, (4). In the solid state, compounds (2) and (3) are monomeric, with [PhTt tBu] acting as a tridentate ligand. In contrast, compound (4) crystallizes as a dimeric complex, wherein each [PhTt tBu] ligand binds to an iron centre with two thioethers and binds to the other iron centre with the third thioether. The molecular structures of (2)–(4) demonstrate a diversity in the binding modes of [PhTt tBu] and highlight its potential use for assembling multinuclear complexes. In addition, the successful isolation of (2)–(4), as well as the structural information of a [PhTt tBu] modification product, namely, bis{μ-tris[(tert-butylsulfanyl)methyl](2-oxidophenolato)borato-κO,O′,S,S′:O′}dicobalt(II), [Co2(C21H37BO2S3)2], (5), obtained from the reaction of [PhTt tBu]CoCl with potassium monoanionic catecholate, shed light on the origin of the instability of [PhTt tBu]Fe(3,5-DBCatH).

scholarly journals QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules

2021 ◽  
Vol 8 (1) ◽  
Author(s):  
Johannes Hoja ◽  
Leonardo Medrano Sandonas ◽  
Brian G. Ernst ◽  
Alvaro Vazquez-Mayagoitia ◽  
Robert A. DiStasio ◽  
...  
Keyword(s):  
Physicochemical Properties ◽  
Organic Molecules ◽  
Chemical Space ◽  
Critical Role ◽  
Molecular Structures ◽  
Quantum Mechanical ◽  
Structural Variations ◽  
Small Organic Molecules ◽  
Equilibrium Structures ◽  
Non Equilibrium

AbstractWe introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for ≈4.2 million equilibrium and non-equilibrium structures of small organic molecules with up to seven non-hydrogen (C, N, O, S, Cl) atoms. To span this fundamentally important region of chemical compound space (CCS), QM7-X includes an exhaustive sampling of (meta-)stable equilibrium structures—comprised of constitutional/structural isomers and stereoisomers, e.g., enantiomers and diastereomers (including cis-/trans- and conformational isomers)—as well as 100 non-equilibrium structural variations thereof to reach a total of ≈4.2 million molecular structures. Computed at the tightly converged quantum-mechanical PBE0+MBD level of theory, QM7-X contains global (molecular) and local (atom-in-a-molecule) properties ranging from ground state quantities (such as atomization energies and dipole moments) to response quantities (such as polarizability tensors and dispersion coefficients). By providing a systematic, extensive, and tightly-converged dataset of quantum-mechanically computed physicochemical properties, we expect that QM7-X will play a critical role in the development of next-generation machine-learning based models for exploring greater swaths of CCS and performing in silico design of molecules with targeted properties.

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