[Relation between complexes iotramolecular transfer and structure of [M(SS) (NN)](M = Zn2+, Cd2+)].

The title complexes of [M(SS)(NN)](M = Zn2+, Cd+; SS = 1,2-dicyano 1,2-ethylene -dithiolate or maleonitriledithiolate; NN = 5-nitro-1,10 phenanthroline) were synthesized. The electronic absorption spectra of complexes [M(SS)(NN)] in DMSO, DMF, acetone and Py were reported. The spectra absorption bands 270-280 nm, 320-350 nm and 350-390 nm are the intraligand pi(b) --> pi* transfer of ligand mnt(2-) and 5-NOz-phen. The spectra absorption band 400-500 nm is intramolecular charge transfer (LL'CT) from a ligand (mnt(2-)) to another ligand (5-NO2- phen) The relation between electronic spectra absorption band and correlative transition in the molecular orbital energy level diagram of the complexes was investigated. The LL'CT band of the title complexes is weaker by comparison with M(SS) (NN) (M = Co2+, Fe2+, Ni2+ and Cu2+). The LL'CT band of [M(SS) (NN)](M = Zn2+, Cd2+) (7b2 to 7b1) is symmetry forbidden.

The synthesis, crystal structure and spectroscopic properties of luminescent Zn(II) complex.

A luminescent Zn(II) complex 1, ZnL2Cl2.2H2O has been synthesized where L=2,2',2''-(1,3,5-benzenetriyltrimethylidyne) as a yellow crystal. Single crystal X-ray analysis of the compound 1 shows a distorted tetrahedral structure. The compound 1 crystallizes in monoclinic, space group C2/c with a = 20.3151(19), b = 8.7299(9), c = 24.626(2) angstroms, beta = 107.474(2) degrees , V = 4165.9(7) A3. At room temperature, the complex 1 exhibits an intense blue emission at 474 nm upon 380 nm excitation.

[Infrared spectra and coordinated mode of manganese (II), iron (II), cobalt (II) complexes with dithiolene and 1, 10-phenanthroline-5, 6-dione ligands].

The infrared spectra and far-infrared spectra of M(mnt)(phen-5, 6-dione) [M= Manganese(II), Iron(II), Cobalt(II). mnt2- = 1, 2-dicyano-1, 2-ethylenedithiolate or maleonitriledithiolate, phen-5, 6-dione = 1, 10-phenanthroline-5, 6-dione] are reported in detail. In infrared spectra and far-infrared, characteristic v (C[triplebond]N) , v (C==)) , (C==C) v (C-N), v (C-S), v (M-S) and V(M-N) are very strong. Far-infrared spectra shows that M-S bond is slightly strong than M-N bond. Through comparing infrared spectra, simple regular coordinate mode of M(mnt) (phen-5, 6-dione) is analysed. The relation between infrared spectra and structure of the title complexes is discussed. In the title complexes, transition metals ion with 1, 2-dicyano-1, 2-ethylenedithiolate and 1, 10-phenanthroline-5, 6-dione form quadridentate distortion tetrahedral configuration molecules. The symmetry is approximate to C2 and C2v.

Infrared and electronic spectra of copper (II) complex of maleonitriledithiolate and 4,4'-dimethyl-2, 2'-bipyridine and their theoretical studies.

The molecular structure and binding, as well as infrared and electronic spectroscopic properties for the title complex Cu(mnt)(dmbpy)(mnt(2-)=maleonitriledithiolate, dmbpy=4,4'-dimethyl-2,2'-bipyridine) were studied in this paper. With semi-empirical PM3 and non-empirical DFT (B3LYP/6-311G*) methods, the molecular geometry of the complex was optimized and corresponding vibrational spectra in the gaseous state were obtained. The calculated results derived from DFT were more reasonable than those from PM3. The point group of Cu(mnt)(dmbpy) in isolated gaseous state was C(2), in which Cu(II) adopted a distorted tetrahedral geometry and the dihedral angle between the N(2)Cu and S(2)Cu planes was about 29.814 degrees. And a complete assignment to the IR spectra of such a complicated molecule was exhibited. With ZINDO/S method an electronic spectrum was calculated. The results showed that the calculated values generally agreed with the observed ones. And a detailed explain was made on its electronic spectra.

Spectroscopic and theoretical studies on nickel(II) complex of maleonitriledithiolate and 2,2'-bipyridine.

The complete IR spectra of the title complex Ni(mnt)(bpy) (mnt=maleonitriledithiolate, bpy=2,2'-bipyridine) and a new method to analyze vibrational spectra for such a complicated metal complex are reported in this paper. The molecular geometry, binding, electronic structure and spectroscopic property of it have been studied in detail by theoretical calculations. The geometry optimization from PM3 calculations give that this molecule is of a planar structure with the symmetry point group C(2v) and its ground state is the spin triplet state. The vibrational and electronic spectra were calculated by PM3 and ZINDO/S methods, respectively. The scientific method of analyzing vibrational spectra is established herein by giving main fixed points and pivotal vibrational units. Besides the regular symbols, the new defined symbols eta and M play an important role in describing the vibration modes accurately and vividly.

[Electronic spectra and photooxidation characteristics of diimine-mixed ligand, complexes of nickel(II), copper(II) and zinc(II)].

The electronic absorption spectra of complexes M(mnt) (5-NO2-phen)(M = Ni(II), Cu(II) and Zn(II); mnt2- = 1, 2-dicyano-1, 2-ethylenedithiolate or maleonitriledithiolate; 5-NO2-phen = 5-nitro-1, 10-phenanthroline) in DMSO, DMF, DME, C2H5OH, THF, CH3CN and CH2Cl2 were reported. The relation between electronic spectral absorption band and the correlative transition in the molecular orbital energy level diagram of the complex was investigated. The essential characteristics of interligand charge transfer transition (LL'CT), and the relation between LL'CT and central metal ion, configuration, substituent electronic effect of ligands of the complexes and solvent effect were discussed. The photooxidation characteristics of complexes of M(mnt)(5-NO2-phen) in DMSO were ascertained.