Journal of Molecular Structure, ( ISI ), Volume (1031), Year (2013-1) , Pages (180-185)

Title : ( Synthesis, X-ray structure, spectroscopic properties and DFT studies of some dithiocarbazate complexes of nickel(II) )

Authors: Reza Takjoo , Roberto Centore ,

Citation: BibTeX | EndNote

Two nickel(II) complexes with formulae NiL2 (1) and NiL’Im (2) (HL = allyl 2-benzylidene-hydrazinecarbodithioate, H2L0 = allyl 2-(2-hydroxybenzylidene)hydrazinecarbodithioate, Im = Imidazole) have been synthesized and characterized by elemental analysis, molar conductivities, FT-IR, 1H NMR and UV/Vis spectroscopy. The crystal structure of the complexes has been determined by single crystal X-ray diffractometry. Both L and L0 ligands are coordinated to the metal in the thiolate form. In 1, the square planar coordination of the metal is achieved by coordination of two bidentate ligand units acting through azomethine nitrogen and the thiolato sulfur donor atoms. The complex 2 has a square-planar geometry with the tridentate ligand coordinated to the metal through salicylate oxygen, azomethine nitrogen and the thiolato sulfur atoms, while the fourth coordination position is occupied by one N atom of imidazole. Also natural bond orbitals (NBOs), frontier molecular orbitals (FMOs) and Mulliken charge computational studies on complexes carried out in the ground state with the DFT and theory at B3LYP/6-31G(d,p) level of theory.

Keywords

Dithiocarbazate; NSO donor; NS donor; Cu(II) and Ni(II) complexes; Crystal structures;
برای دانلود از شناسه و رمز عبور پرتال پویا استفاده کنید.

@article{paperid:1029259,
author = {Takjoo, Reza and Roberto Centore},
title = {Synthesis, X-ray structure, spectroscopic properties and DFT studies of some dithiocarbazate complexes of nickel(II)},
journal = {Journal of Molecular Structure},
year = {2013},
volume = {1031},
month = {January},
issn = {0022-2860},
pages = {180--185},
numpages = {5},
keywords = {Dithiocarbazate; NSO donor; NS donor; Cu(II) and Ni(II) complexes; Crystal structures; DFT},
}

[Download]

%0 Journal Article
%T Synthesis, X-ray structure, spectroscopic properties and DFT studies of some dithiocarbazate complexes of nickel(II)
%A Takjoo, Reza
%A Roberto Centore
%J Journal of Molecular Structure
%@ 0022-2860
%D 2013

[Download]