Electronic Absorption Spectra of Copper(Ⅱ) Sulphophthalocyanine and Aggregation of the Dye in Aqueous Solution

Aggregation behavior of C.I.Direct Blue 86 was discussed using analyses of its UV-Vis spectra.The experiment results show that the dye molecules are inclined to aggregate in aqueous solution.Even in a very dilute solution of 0.050μmol/L,A618/A659 =1.2398,showing that the dye monomers still coexist with its dimers.The strong aggregation trend may cause dye precipitates at a higher concentration,which is an important factor that should be considered in producing a formula of ink-jet inks containing the dye as a colorant.

Electronic Absorption Spectra and Third-Order Nonlinear Optical Property of Dinaphtho[2,3-b:2’,3’-d]Thiophene-5,7,12,13- Tetraone (DNTTRA) and Its Phenyldiazenyl Derivatives: DFT Calculations

Third-order nonlinear optical (NLO) materials have broad application prospects in high-density data storage, optical computer, modern laser technology, and other high-tech industries. The structures and frequencies of Dinaphtho[2,3-b:2’,3’-d]thiophene-5,7,12,13-tetraone (DNTTRA) and its 36 derivatives containing azobenzene were calculated by using density functional theory B3LYP and M06-2X methods at 6-311++g(d, p) level, respectively. Besides, the atomic charges of natural bond orbitals (NBO) were analyzed. The frontier orbitals and electron absorption spectra of A-G5 molecule were calculated by TD-DFT (TD-B3LYP/6-311++g(d, p) and TD-M06-2X/6-311++g(d, p)). The NLO properties were calculated by effective finite field FF method and self-compiled program. The results show that 36 molecules of these six series are D-π-A-π-D structures. The third-order NLO coefficients γ (second-order hyperpolarizability) of the D series molecules are the largest among the six series, reaching 107 atomic units (10-33 esu) of order of magnitude, showing good third-order NLO properties. Last, the third-order NLO properties of the azobenzene ring can be improved by introducing strong electron donor groups (e.g. -N(CH3)2 or -NHCH3) in the azobenzene ring, so that the third-order NLO materials with good performance can be obtained.

ABSORPTION SPECTRA OF 4f ELECTRON TRANSITIONS IN THE SYSTEM OF NEODYMIUMSEMIXYLENOL ORANGE-CETYLPYRIDINIUM CHLORIDE

In this paper the absorption spectra of Nd-SXO-CPC complex by 4f electron transitions have been studied by zero-order and fourth-order derivative spectrophotome-try. The molar absorptivity is 2.6×10~3 1.mol^(-1).cm^(-1) at 585 nm, the fourth-order derivative molar absorptivity is 1.4×10~4 1.mol^(-1).cm^(-1) at 584.5(-) and 587(+) nm. They are 300 times and 1600 times greater than those of the chloride, respectively.

ABSORPTION SPECTRA OF 4f ELECTRON TRANSITIONS OF NEODYMIUM COMPLEX WITH 8-HYDROXYQUINOLINE AND OCTYLPHENOL POLY(ETHYLENEGLYCOL)ETHER

In this paper the absorption spectra of 4f electron transitions of the neodymlum complex with 8-hydroxyquinoline and octylphenol poly(ethyleneglycol)ether have been studied. The marked intensification of the band at low octylphenol poly(ethyleneglycol)ether concentration is found normally at 575 nm, and its resolution into three sharp bands centering at 572, 580 and 584 nm. The absorbances of the absorption maxima are 3.5 (at 572 nm), 7.2 (at 580 nm) and 10.2 (at 584 nm) times greater than that of the chloride.

Ab Initio Molecular Orbital Calculation on Dinuclear Gold(Ⅰ) Complexes──Metal-Metal Interaction and Electronic Structure of Binuclear Gold(Ⅰ) Complexes with Bridging Bidentate Ligands

The electronic structure and electronic absorption spectra of binuclear Au(Ⅰ) complexes with bidentate phophines and a bidentate ylid ligand have been studied using quasirelativistic pseudopotential ab initio calculations at the HF and MP2 levels by the LANL2DZ basis sets. The electronic properties of the spectral transition and Au(Ⅰ)—Au(Ⅰ) interaction were also discussed.

Isolation,Purification and Spectral Characteristics of Soluble Guanylate Cyclase from Bovine Lung

We isolated and purified high purity and high activity soluble Guanylate cyclase(sGC) from bovine lung. The electronic absorption and resonance Raman spectra of the ferrous and ferric forms of sGC were recorded. In the ferrous state of sGC, the electronic absorption spectra showed a sharp peak at 431 nm and a single broad peak in the α/β region at 559 nm. The resonance Raman spectra of sGC(ferrous) showed a stronger band at 1357 cm -1 and a single peak at 1473 cm -1 . For the ferric form of sGC, the Soret band was at 390 nm and resonance Raman peak was at 1375 cm -1 . These spectra show that the heme iron of the ferrous and ferric sGC are all 5 coordination and high spin.

Synthesis, Crystal Structure,Characterization and Quantum Chemical Studies on 1N-Acetyl-3-(2,4-dichloro-5-fluoro- phenyl)-5-(p-methyl-phenyl)-2-pyrazoline

1N-Acetyl-3-（2,4-dichloro-5-fluoro-phenyl）-5-（p-methyl-phenyl）-2-pyrazoline has been synthesized and characterized by elemental analysis, IR, UV-Vis and X-ray single-crystal diffraction. Ab intio calculations have been carded out for the compound by using both B3LYP and HF methods at the 6-31G^＊ basis set. The calculated results show that the predicted geometry can well reproduce the structural parameters. The electronic absorption spectra calculated by B3LYP/6-31G^＊ method are approximate to the experiments and the Natural Bond Orbital （NBO） analyses suggest that the above electronic transitions are mainly assigned to n→π^＊ and π→π^＊ transitions. CIS-HF/6-31G^＊ method is not suitable to predict the electronic spectra for the title compound. The calculation of the second order optical nonlinearity was carded out, giving the value of molecular hyperpolarizability equal to 2.194^＋ 10^-30 esu. On the basis of vibrational analyses, the thermodynamic properties of the compound at different temperature have been calculated, revealing the correlation between C p, m^0, S m^0, H m^0 and temperature.

Synthesis,Characterization and Theoretical Studies on a Thiocarbamide Derivative Containing Schiff Base Group

A thiocarbamide derivative containing Schiff base groups,1,5-bis[4-（dimethylamino）benzylidene]thiocarbonohydrazide,has been synthesized and characterized by elemental analysis,IR,^1H NMR,UV and X-ray single-crystal diffraction.Density function theory（DFT） calculations at the B3LYP/6-31G＊ and PBE0/6-31G＊ levels for optimized geometries and electronic transition spectra have been performed.Comparative studies show that both B3LYP/6-31G＊ and PBE0/6-31G＊ methods can well reproduce the molecular structure,and the latter is more reliable than the former to simulate electronic spectra.NPA calculational results at the B3LYP/6-31G＊ level indicate the title compound to be a potential multidentate ligand to the metallic ions.Based on the vibrational analysis,thermodynamic properties at different temperatures have been obtained.

Synthesis, Crystal Structure and Spectroscopy Studies on Complex cis-Os^Ⅱ(bpy)_2Cl_2 and Its Oxidation Product [cis-Os^Ⅲ(bpy)_2Cl_2](PF_6)

The treatment of（NH_4）_2 OsCl_6 with 2 equiv of bpy in ethylene glycol produced complex 1, cis-Os^Ⅱ（bpy）_2Cl_2（bpy = 2,2＇-bipyridine）. Its one-electron oxidation product 2, [cis-Os^Ⅲ-（bpy）_2Cl_2]（PF_6）, was obtained by the oxidation of 1 with（Cp）_2 FePF_6. Complex 1 crystallizes in the orthorhombic space group Pbca, and adopts distorted [MCl_2 N_4] octahedral coordination, in which four coordination sites are occupied by four nitrogen atoms from two bpy ligands and the other two sites are occupied by two chlorine atoms in a cis-position. Complex 2 crystallizes in monoclinic space group C2/c, and contains one [Os（bpy）_2Cl_2]^＋ cation, one PF_6^- anion and two uncoordinated water solvent molecules.

A Density Functional Theory Study on Electronic Structure and Second-order Nonlinear Optical Properties of Some Push-Pull Molecules

Time dependent density functional theory (TDDFT) has been applied to calculate the electronic structure and second order nonlinear optical (NLO) properties of some organic molecules. The two dimensional (2 D) charge transfer characteristics of calculated molecules were studied and compared with corresponding experimental results. All the theoretical results agree well with the measurement. For 2 D molecule with two fold symmetry, the dominant charge transfer is off diagonal, while for three fold symmetry 2 D molecule, the dominant charge transfer is not only between branches and central group but also among branches.

Crystal structure and DNA binding studies of a cobalt(Ⅱ) complex containing mixed-ligands of 1,10-phenathroline and glycollic acid

A cobalt（11） complex containing mixed-ligands of 1,10-phenathroline（phen） and glycollic acid（GA）.｜Co（GA）_2（phen）｜ was synthesized and its structure was characterized by X-ray diffraction.The interaction of the complex with DNA was investigated by electronic absorption spectra and electrochemical methods.Electronic absorption spectrum experiments showed that after interaction with DNA.the characteristic absorption peaks of ｜Co（GA）_2（phen）｜ underwent hypochromic effect as well as redshift. Also,the binding strength of 3.8×10~4L/mol was estimated by titration method.Electrochemical assays revealed that the redox peak currents of the complex decreased obviously accompanied by a positive shift of the formal potential after association with DNA.All these results revealed that the synthesized cobalt complex bound with DNA via an intercalation mode.

Microwave synthesis and spectroscopic characterization of manganese oxalate nanocrystals

The microwave synthesis of MnC204.2H2O nanoparticles was performed through the thermal double decomposition of oxalic acid dihydrate （C2H204.2H20） and Mn（OAc）2.4H2O solutions using a CATA-2R microwave reactor. Structural characterization was performed using X-ray diffraction （XRD）, particle size and shape were analyzed using transmission electron microscopy （TEM）. The chemical in the structures was investigated using electron paramagnetic resonance （EPR） as well as optical absorption spectra and near-infrared （NIR） spectroscopies. The nanocrystals produced with this method were pure and had a distorted rhombic octahedral structure.Manganese oxalate

Photophysical and Electrochemical Properties of a Family of Oligothiophene Derivatives in Solution

The photophysical and electrochemical properties of a family of oligothiophene derivatives in solution were studied. It was found that the cyano and the vinyl group could increase fluorescence yield in solution, while the formyl and carboxyl group could decrease energy gap. With increasing the chain length of thiophene ring, the oxidation potential could be decreased.