Comptes Rendus Chimie, ( ISI ), Volume (17), No (11), Year (2014-11) , Pages (1144-1153)

Title : ( Synthesis, characterization, X-ray structure and DFT calculation of two Mo(VI) and Ni(II) Schiff-base complexes )

Authors: Reza Takjoo , Alireza Akbari , Seyyed Yousef Ebrahimipour , Hadi Amiri Rrudbari , Giuseppe Bruno ,

Access to full-text not allowed by authors

Citation: BibTeX | EndNote

In this study, the syntheses of two new Mo(VI) and Ni(II) complexes with H2L tridentate (ONO) Schiff-base ligand have been described and fully characterized by means of elemental analysis, FT–IR, electronic, 1H-NMR spectroscopy and single-crystal X-ray diffraction. In both complexes, the Schiff-base completely deprotonates and coordinates to the metal ion as a dianionic tridentate ligand via the donor oxygens and nitrogen atoms. The coordination numbers of Mo(VI) and Ni(II) are six and four, respectively. The DFT-B3LYP/6–31 + G (d,p) and PBEPBE/6–31 + G (d,p) calculations are carried out for the determination of the optimized structures. Frequency calculations and NBO analysis are also performed for characterization. According to the theoretical analysis of the complexes, ligand-to-metal donation is greater than back donation. NBO data revealed that the main contribution of the frontier orbitals belongs to L2.

Keywords

, Schiff-base, Molybdenum(VI) complex, Nickel(II) complex, Spectroscopy, Crystal structure,
برای دانلود از شناسه و رمز عبور پرتال پویا استفاده کنید.

@article{paperid:1045377,
author = {Takjoo, Reza and Alireza Akbari and Seyyed Yousef Ebrahimipour and Hadi Amiri Rrudbari and Giuseppe Bruno},
title = {Synthesis, characterization, X-ray structure and DFT calculation of two Mo(VI) and Ni(II) Schiff-base complexes},
journal = {Comptes Rendus Chimie},
year = {2014},
volume = {17},
number = {11},
month = {November},
issn = {1631-0748},
pages = {1144--1153},
numpages = {9},
keywords = {Schiff-base، Molybdenum(VI) complex، Nickel(II) complex، Spectroscopy، Crystal structure، DFT},
}

[Download]

%0 Journal Article
%T Synthesis, characterization, X-ray structure and DFT calculation of two Mo(VI) and Ni(II) Schiff-base complexes
%A Takjoo, Reza
%A Alireza Akbari
%A Seyyed Yousef Ebrahimipour
%A Hadi Amiri Rrudbari
%A Giuseppe Bruno
%J Comptes Rendus Chimie
%@ 1631-0748
%D 2014

[Download]