Synthesis of rare earth sulfides and their UV-vis absorption spectra

Rare earth sulfides were systematically synthesized via the sulfurization of their commercial oxide powders using CS2 gas to shorten sulfurization time, and their UV-vis absorption spectra were investigated. The appropriate sulfurization conditions were studied. For the rare earth sulfides with the same crystal structure, the sulfurization temperature showed increasing tendency with the decrease of rare earth element atomic radii. The UV-vis absorption spectra of rare earth sulfides did not depend on the crystal structure of rare earth sulfides, but on the 4f electronic structure of rare earth element. The data showed that the optical band gaps of rare earth sulfides were irregular, and the values ranged from 1.65 to 3.75 eV.

Synthesis, Crystal Structure, Thermal Stability and Solid UV-Vis Absorption Spectra of One New Copper(Ⅱ) Coordination Polymer

A new coordination polymer [Cu2(OH)(nbta)(tib)(H2 O)2]n(1, H3 nbta = 5-nitro-1,2,3-benzenetricarboxylic acid, tib = 1-(4 H-1,2,4-triazol-4-yl)-4-(imidazol-1-yl)benzene) constructed from dimeric Cu(Ⅱ) units has been synthesized under hydrothermal conditions and structurally characterized by single-crystal X-ray diffraction analysis. The compound crystallizes in monoclinic system, space group I2/c, with a = 17.8474(9), b = 11.7588(6), c = 21.9221(11) ?, β = 104.419(5)°, V = 4455.7(4) ?3 and Z = 8. Compound 1 is a three-dimensional structure constructed from dimeric Cu(Ⅱ) units and presents a 2-nodal(3,5)-connected net. Moreover, the thermal stability and solid UV-Vis absorption spectra have been investigated.

Effect of Conformation on UV-Vis Absorption Spectra of Disazo Reactive Red Dyes

In this study,twenty disazo reactive red dyes with J acid as coupling components were selected,and their ground state geometry were studied with BLYP functional and TZVP basis set. The UV-vis absorption spectra were calculated by time-dependent density functional theory（TDDFT） employing B3 LYP and PBE0 hybrid functionals and TZVP basis set,and the absolute mean errors are 0.094 e V and 0.133 e V for B3 LYP and PBE0,respectively. From the comparison of the calculated λ_（max） of the three conformations of disazo reactive red dye,cis-,trans-,and azo,with that of experimental one,we find out that conformation plays an important role on UV-Vis absorption. Dyes 6 and 8 exist in azo conformation rather than in cis-conformation. ＂Hole-electron＂ distribution analysis reveals that although these λ_（max） arises from different electron transitions,these electron excitations have the same character of local excitation（LE）.

Absorption and Emission Spectra of p-Phenylbenzoyl Methanthiol: Methanol Effect Based on M06-2X Calculations

The absorption and emission spectra, as well as the photolysis mechanism of p-phenylbenzoyl methanthiol in methanol and in gas phase were elucidated in detail based on the molecular structures of the ground states, excited states and their spectroscopic characters. The TD-M062 X calculations demonstrate that the S_1 state in gas phase will decompose into SH and p-phenylbenzoyl radical via a barrierless process, but the T_1 and T_2 do not photolyze. By adding 1 and 2 methanol molecules onto p-phenylbenzoyl methanthiol, the CPCM model can perfectly describe the solvation effects of methanol. Methanol may stabilize the excitation states, but also protects the resulting radical products from recombination.

Characterization of Water Constituents Spectra Absorption in Chagan Lake of Jilin Province, Northeast China

Research on the optical characteristics of water color constituents in Chagan Lake of Jilin Province,Northeast China was carried out in order to investigate the variability of the spectra absorption parameters as inputs to bio-optical models and remote sensing algorithms for converting observed spectral signals into water quality information.Samples of total particulates,non-algal particles and colored dissolved organic matter (CDOM) were first prepared by quantitative filter technique (QFT) and then absorption coefficients of these color producing agents were determined by spectrophotometry.Spectral characteristics of absorption coefficients by total particulate matter,spectral specific absorption dependency on chlorophyll concentration (Chl-a) of phytoplankton,spectral absorption slopes variation for CDOM and non-algal particles and their corresponding reasons were examined and clarified over five months of 2009 and 2010 in this study.Results suggest that total particulate spectral absorption in Chagan Lake is mainly dominated by non-algal particles in most cases,but phytoplankton could be the dominant contributor when chlorophyll concentration is high (up to 84.48 mg/m3 in autumn 2010).The specific absorption coefficients of phytoplankton particulate (a*ph(λ)) dependency on Chl-a is significantly variable due to relative contributions of package effect and accessory pigments,and the parameters of power function are clearly biased on a long time span.The sources of variability in spectral absorption slopes of CDOM and non-algal particles are mainly attributed to the changing proportions of high molecular weight humic acids and mineral suspended sediments in waters,respectively.

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.

Ab initio calculations for the absorption spectra and polarizabilities of small sulfur clusters

Absorption spectra for Sn clusters （n=2...8） are calculated using an adiabatic time-dependent density functional formalism within the local density approximation （LDA）. We compare the calculated spectra with those computed using a simple LDA approach. The time-dependent LDA （TDLDA） spectra display a significant blue shift with respect to the LDA spectra. The calculated spectra present a variety of features that can be used for comparison with future experimental investigations. We also obtain a significant threshold absorption, which can distinguish between different ground states of the sulfur clusters. In addition, the polarizabilities of the clusters are calculated by using the higherorder finite-difference pseudopotential density functional method in real space. We find that the polarizabilities of the clusters considered are higher than the value estimated from the ＇hard sphere＇ model using the bulk static dielectric constant. The computed polarizabilities per atom tend to decrease with increasing cluster size. The polarizabilities are closely related to the HOMO-LUMO gaps and the geometrical configurations.

Study on Visible Photoluminescence and Absorption Spectra of Fergusonite Group Minerals

Visible photoluminescence and absorption spectra of the metamict and annealing-recrystallized fergusonite and brocenite, found in Bayun Obo ore deposit in China, were determined and discussed. The results show that the glow centers of the fergusonite group minerals are Er3+ and Eu3 + when 488.0 and 514.5 nm lasers are used as excitation sources. The luminescence of fergusonites results mainly from Er3+, whereas that of brocenites is produced by Er3+ and Eu3+. The absorption spectra indicate that Nd3 + may be an important sensitizer to the luminescence of Er3 + and Eu3+.

Absorption Spectra Calculation of Torus-type C_(120) and Its Nitrogen Doped Derivatives

The absorption spectra of torus-type C_(120) and its derivatives doped by nitrogen(C_(119)N, C_(118)N_2, C_(115)N_5) have been investigated based on the density functional theory. The longest absorption band of torus-type C_(120) can arrive at the near IR fields. For three derivatives doped by nitrogen, doped nitrogen atoms can induce the longer absorption band, and the more numbers of nitrogen atoms are doped in torus-type C_(120), the longer absorption band can be induced.

Solvent effects on the S_0→S_2 absorption spectra of β-carotene

Absorption spectra of β-carotene in 31 solvents are measured in ambient conditions. Solvent effects on the 0-0 band energy, the bandwidth, and the transition moment of the S0 → S2 transition are analysed. The discrepancies between published results of the solvent effects on the 0-0 band energy are explained by taking into account microscopic solutesolvent interactions. The contributions of polarity and polarizability of solvents to 0-0 band energy and bandwidth are quantitatively distinguished. The 0- 0 transition energy of the S2 state at the gas phase is predicted to locate between 23000 and 23600 cm^-1.

STUDIES ON THE EFFECT OF DISSOLVED IONS ON SCO DEPRESSING PROPERTY USING ULTRAVIOLET ABSORPTION SPECTRA

SCO is a selective dolomite deperessant in the flotation system of collophane and dolomite. However,experi-ments confirmed that reverse phenomenon would occur for some phosphatic mines. In order to explain the SCO depress-ing mechanism i this paper describes studying results on the ef-fect of dissolved ions on SCO depressing property using ul-traviolet absorption spectra. It is found that the effect of dis-solved ions, especially Mg2+ ?on the SCO adsorption property is strong. When Mg2+ concentration is low,dolomite adsorbs SCO and is depressed. When Mgz+ concentration is more than 90g/t in pulp.SCO adsorption capacity on colophane is obvi-ously greater than that on dolomite,which results in the de-pression of collophane. The adsorption results are consistent with flotation results.

Interaction of 4-aminosalicylic Acid and Surfactants in Aqueous Solutions Using UV-Vis Spectra and Steady-state Fluorescence Spectroscopy

The interactions of 4-aminosalicylic acid （4-ASA） and surfactants in aqueous solutions were investigated by using UV-Vis spectra and steady-state fluorescence spectroscopy.The results showed that the strongest peak at UV-vis spectra of 4-ASA aqueous solution in the presence of cationic surfactant and cetyltrimethyl ammonium bromide （CTAB） appeared at 206 nm and took a red shift from 206 nm to 221 nm with the increase of 4-ASA concentrations from 0.8×10-5 to 4.4×10-4 mol/L.Similarly,the strongest peak at UV-vis spectra of 4-ASA aqueous solution in the presence of nonionic surfactant and polyvinylpyrrolidone （PVP） appeared at 206 nm and took a red shift from 206 nm to 219 nm with the increase of 4-ASA concentrations from 0.8×10-5 to 4.4×10-4 mol/L.However,the similar phenomena did not appeared in the presence of anion surfactant,sodium dodecyl sulfate （SDS）,the UV-vis spectra of 4-ASA aqueous solution remained the same peak position and the peak value increased with the 4-ASA concentration increase.The results could be attributed to the electrostatic attraction between 4-ASA and CTAB or PVP,as well as the electrostatic repulsion between 4-ASA and SDS.Furthermore,the value of critical micelle concentration （CMC） of surfactants in the presence of 4-ASA was determined with Fluorescence method.The first and second CMC of CTAB was 1.2×10-4 M and 2.4×10-4 M,respectively.The first and second CMC of PVP was 1.2×10-4 M and 2.8×10-4 M.SDS realized the multiple micellizations to form multiple CMC.

Multiple Scattering Identification of H-C Resonance in the Carbon K-edge Absorption Spectra

The carbon K-edge near edge x-ray absorption&ne structure(NEXAFS)spectra of formatG adsorbed on the Cu(110)surface have been calculated by multiple scattering cluster methodt the result shows that the H-C resonance exists in the carbon K-edge NEXAFS spectra,this is the major difference between the carbon and oxygen K-edge NEXAFS spectra of HCOO-Cu(110)system.

Investigation of Absorption Spectra of Bis(alkylxanthato)-platinum(Ⅱ) Complexs

Being widely used as good ligands,xanthates and related compounds have been extensively investigated.However,reports on Pt（Ⅱ） xanthates have been sparse so far.Watt et al.reported the synthesis and characterization of Pt（S;COR）;（R=Me,Et）,but did not provide any absorption spectra of these complexes.We prepared twelve platinum （Ⅱ） xanthate complexes and examined their absorption spectra in detail.

Study of blood fat concentration based on serum ultraviolet absorption spectra and neural network

Blood plays an important role in the clinical di-agnosis and treatment, the analysis of blood will be of very important practical significance. The experiment shows that the absorption spectra of blood are of serious noise in the wave band of 200 to 300 nm, which hides the useful spectral characteristics. The effective separation of the noise was achieved by db4 wavelet transform, and the signals of reconstruction have been obviously improved in the noise serious wave band, reflecting some useful information. The absorption peaks of different samples are displaced to some degrees. The correlation between absorbance at 278nm and blood fat concentration is no significant and random. Based on the evident correlation between serum absorption spectrum and blood fat con-centration in the wave band of 265 to 282nm, a neural network model was built to forecast the blood fat concentration, bringing a relatively good prediction. This provides a new spectral test method of blood fat concentration.

Preparation of I_2 Clusters and Their Absorption Spectra

Samples have been prepared at different temperatures by loading I2 molecules into the cages of zeolite 5A, and the measurements of the absorption spectra have been carried out for the prepared samples. It is shown that I2 molecular clusters are formed in the cages of zeolite 5A,and it is also found that moIecuIar clusters which are bonded with intermoIecuIar forces have an important feature, namely, the intermolecular distance in molecular clusters can be changed on different preparing conditions and the blue shift of absorption edges can not be as the criterion of forming molecular clusters.

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.

HYPERSENSITIVITY IN THE ABSORPTION SPECTRA OF Nd^(3+) and Er^(3+) COMPLEXES WITH AMINO ACIDS

Spectroscopic properties of Nd^(3+),Er^(3+)-glutamic acid,aspartic acid and asparagine systems are investi- gated at different pH values and different Ln^(3+):amino acid ratios.The existence of 1:1 and 1:2.75 species in solution of pH=1～5 is proved.The dependence of oscillator strength of “hypersensitive” transition and parameter T_2 on acidic-basic properties of the ligand and correlation between oscillator strength of “hypersensitive” transition and parameter T_2 are discussed.

Translational Motion of a Free Large Polaron and Broadening of Absorption Spectra

The translational motion of a large polaron as whole is analyzed in the context of its effect on the broadening of an absorption optical spectrum. It was open question how important the role of translational degrees of freedom and the corresponding velocities are on the broadening. The Bogolyubov method of canonical transformation of coordinates is formulated for a system of an electron and field, taking into account rigorous fulfillment of the conservation laws. Separation of variables is carried out for the coordinates describing the translational degrees of freedom and the electron oscillations in a polarization well. The equations obtained for the electronic states explicitly depend on the velocity of the free polaron as a whole. An estimate is made for free polaron in ammonia.

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.