Structural Prediction for a Chiral Copper(II) Complex in Solution by Circular Dichroism Spectra
スポンサーリンク
概要
- 論文の詳細を見る
The molecular structures in solutions were predicted for a chiral copper(II) complex [Cu(R-mben)2]2+ [R-mben = N-(methylbenzyl)ethylenediamine] based on the circular dichroism (CD) spectra in an acetonitrile solution and a pyridine solution. Each CD spectrum was analyzed to obtain the spectral components, and the coordination geometry around the copper(II) ion was estimated to be square-pyramidal on the basis of the observed spectral components. The structures of twelve probable conformers were optimized by DFT computation, and the CD spectrum was predicted for each structure by the TD-DFT method. Then, comparing the observed CD data with the predicted CD data, the structures in solutions were estimated.
- 日本コンピュータ化学会の論文
- 2009-12-25
著者
-
NISHIDA Yuzo
Department of Material and Biological Chemistry, Faculty of Science, Yamagata University
-
Nishida Yuzo
Department Of Chemistry Faculty Of Science Yamagata University
-
Fukuda Kotaro
Department Of Material And Biological Chemistry Faculty Of Science Yamagata University
-
Sakiyama Hiroshi
Department Of Material And Biological Chemistry Faculty Of Science Yamagata University
-
崎山 博史
山形大学理学部物質生命化学科
-
Sakiyama Hiroshi
Department Of Chemistry Faculty Of Science Kyushu University
-
MATSUKAWA Yuka
Department of Material and Biological Chemistry, Faculty of Science, Yamagata University
-
Matsukawa Yuka
Department Of Material And Biological Chemistry Faculty Of Science Yamagata University
-
Nishida Yuzo
Department Of Material And Biological Chemistry Faculty Of Science Yamagata University
-
Matsukawa Yuka
山形大学理学部
-
Fukuda Kotaro
山形大学理学部
-
NISHIDA Yuzo
山形大学理学部
-
崎山 博史
Department of Material and Biological Chemistry, Faculty of Science, Yamagata University
関連論文
- Evaluation of Several Computational Methods for the Purpose of Predicting the Structure of a Dinuclear Zinc(II) Complex
- ISOLATION AND CHARACTERIZATION OF RNA APTAMERS SPECIFIC FOR THE HUMAN TOLL-LIKE RECEPTOR 3 ECTODOMAIN
- Synthesis and Electrochemical Properties of Tetranuclear Di-μ-oxo-bis[di-μ-phenolatodiiron(III)] Complexes
- μ-Acetato-di-μ-phenolato-metal(II)cobalt(II) (Metal = Fe, Co, Ni, Cu, Zn) Complexes with Low-Spin Co(II) : Synthesis, Structures, and Magnetism
- Synthesis, Structure and Magnetic Property of a Tetranuclear Iron(III) Complex of "Face-to-Face" Type
- Synthesis and Structures of Novel Discrete Ni(II)-Ln(III) Heterodinuclear Complexes (Ln=Gd or Lu)
- A Novel Discrete d-f Heterobinuclear Complex Designed from Tetrahedrally Distorted [Cu (salabza)] (H_2salabza : N,N'-Bis (salicylidene)-2-aminobenzylamine) and [Gd (hfac)_3]
- Copper(II)-Lanthanide(III) Complexes of Symmetric Dinucleating Macrocycle with Two Phenolate Bridges
- Formation of Singlet Oxygen-Like Active Oxygen Species in System Containing Nickel(II) Complex and Aliphatic Aldehyde
- Electrochemical Studies for Interaction between [Cu(salen)] and La(III) Ion in N,N-Dimethylformamide
- Di(phenoxo)-bridged Dinuclear Mn_2(II,II) and Mn_2(II,III) Complexes of Macrocyclic Ligands : Structure, Properties, and Catalase-Like Function :
- Template Synthesis and Structure of a Dilead(II) Complex of a Macrocycle with N_8O_2 Donor Set
- Important Role of Tetrahydrofuran Ring in Activation of Hydrogen Peroxide in the Presence of Binuclear Iron(III) Complexes with Linear μ-Oxo Bridge
- Relaxation of pBR322 Form I DNA by Copper (II) Complex and Hydrogen Peroxide
- Structural Elucidation of Glycosphingolipids by Collision-Induced Dissociation of Sodium Ion Complex
- Conformational Analysis and Computational Modeling of a µ-Phenoxo-bis(µ-carboxylato)dizinc(II) Complex
- A Molecular Pyroelectric Using a Chiral Zinc(II) Complex: High Pyroelectric Coefficient by Second-order Pyroelectricity
- Several Molecular Orbital Computations for a Dinuclear Nickel(II) Complex
- Trigonal-Bipyramidal Geometry ina Cobalt(II) Complex with an Unsymmetrical Tripodal Ligand
- High Catalytic Activity of trans - [FeCl_2 (cyclam) ] ^+ for Peroxidation of Linolenic Acid
- Metal Chelates to Prevent or Clear the Deposits of Amyloid β-peptide(1-40) induced by Zinc(II) Chloride
- Iron Chelates in Biological Systems. Its Relevance to Induction of Pathogenesis of Tissue Damage and Carcinogenesis
- 軸対称二核高スピンコバルト(II)錯体の磁化率解析ソフト「名称:MagSaki」の開発
- 時間変化曲線解析プログラム 「名称:KINE」 の開発
- Several Molecular Orbital Computations for a Dinuclear Nickel(II) Complex
- Structural Prediction for a Chiral Copper(II) Complex in Solution by Circular Dichroism Spectra
- Development of MagSaki(A) Software for the Magnetic Analysis of Dinuclear High-spin Cobalt(II) Complexes Considering Anisotropy in Exchange Interaction
- Interaction between Metal Compounds and Dioxygen Molecule in the Presence of Aliphatic Aldehydes
- UNIQUE FUNCTIONS OF BINUCLEAR IRON (III) COMPOUNDS : ITS RELEVANCE TO INDUCTION OF RENAL CARCINOMA DUE TO EXCESS IRON ION
- ESR Spectral Evidence for Existence of Electron-localized Species in Binuclear Manganese(III/IV) Compounds with Di-μ-oxo Bridge
- Magnetic cross-over in hexa-coordinate iron(II) complexes of several Schiff bases.
- Studies of iron(II) complexes with several Schiff bases: New examples of 5T2-1A1 equilibrium.
- Copper(II) Complexes with Some Aliphatic Diaminealcohols
- The crystal structure of the trinuclear complex, (Cu3{(C2H5)2N(CH2)2NH(CH2)3O}2(OH)2)(ClO4)2.
- Binuclear Metal Complexes. XIII. Syntheses and Magnetic Properties of Thiocyanato-Bridged Binuclear Copper(II) Complexes
- Stereoselectivity in Diastereomeric Tetrahedral Metal(II) Complexes of Chiral Salicylideneamines: Crystal Structure and Molecular Mechanics Calculation of Bis(N-(l-menthyl)salicylideneaminato)cobalt(II).
- Conformational Analysis and Computational Modeling of a μ-Phenoxo-bis(μ-carboxylato)dizinc(II) Complex
- Electron spin resonance spectra of square planar cobalt(II) complexes with various N4-macrocyclic ligands.
- Catalytic activity of planar copper(II) complexes for the chemiluminescence of luminol.
- Synthesis and properties of novel type binuclear copper(II) complexes whose coordination units are linked by a flexible polyatomic chain.
- Crystal structures and characterization of cobalt(II), manganese(II), and zinc(II) complexes of 2-(bis-(2-benzimidazolylmethyl)amino)ethanol.
- Template synthesis and crystal structure of a dilead(II) complex of a macrocycle with N4O2 donor set.
- Low-spin cobalt(II) complexes with 6,13-diaryl-1,8-dihydrodibenzo[b,i][1,4,8,11]tetraazacyclotetradecene.
- ESR and optical spectra of low-spin square planar cobalt(II) complexes with some quadridentate Schiff bases of the N2S2 type.