Synthesis, characterization, X-ray structure and DFT calculation of two Mo(VI) and Ni(II) Schiff-base complexes - 08/11/14

Doi : 10.1016/j.crci.2014.01.009

Reza Takjoo ^a,^⁎ , Alireza Akbari ^b, Seyyed Yousef Ebrahimipour ^b,^c, Hadi Amiri Rrudbari ^d, Giuseppe Brunò ^e
^a Department of Chemistry, School of Sciences, Ferdowsi University of Mashhad, 91775–1436 Mashhad, Iran
^b Department of Chemistry, Payame Noor University (PNU), 19395–4697 Tehran, Iran
^c Department of Chemistry, Shahid-Bahonar University of Kerman, Kerman, Iran
^d Department of Chemistry, University of Isfahan, 81746–73441 Isfahan, Iran
^e Università degli Studi di Messina, dip. Scienze Chimiche, Viale Ferdinando S. d’Alcontres, 98166 Messina, Italy

^⁎Corresponding author.

Bienvenue sur EM-consulte, la référence des professionnels de santé.
L’accès au texte intégral de cet article nécessite un abonnement.

pages	10
Iconographies	8
Vidéos	0
Autres	0

Abstract

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 L⁻².

Le texte complet de cet article est disponible en PDF.

Keywords : Schiff-base, Molybdenum(VI) complex, Nickel(II) complex, Spectroscopy, Crystal structure, DFT

Plan

Introduction

Experimental

Materials and instrumentation

2-(((5-chloro-2-hydroxyphenyl)imino)methyl)phenol (H₂L)

Methanol (2-((5-chloro-2-hydroxyphenylimino)methyl)phenolato)dioxidomolybdenum(VI)·[MoO₂(L)(MeOH)] (1)

Imidazole(2-((5-chloro-2-hydroxyphenylimino)methyl)phenolato) nickel(II) [Ni(L)(Im)].MeOH (2)

Crystal structure determination

Computational

Results and discussion

Export

Vol 17 - N° 11

P. 1144-1153 - novembre 2014 Retour au numéro

Article précédent

Star-shaped Keggin-type heteropolytungstate nanostructure as a new catalyst for the preparation of quinoxaline derivatives
Majid Masteri-Farahani, Melika Ghorbani, Ali Ezabadi, Niki Farrokhinia, Atekeh-Sadat Ghaemmaghami

Bienvenue sur EM-consulte, la référence des professionnels de santé.
L’accès au texte intégral de cet article nécessite un abonnement.

Bienvenue sur EM-consulte, la référence des professionnels de santé.
L’achat d’article à l’unité est indisponible à l’heure actuelle.

Déjà abonné à cette revue ?

connectez-vous ou créez un compte

Synthesis, characterization, X-ray structure and DFT calculation of two Mo(VI) and Ni(II) Schiff-base complexes - 08/11/14

Abstract

Plan

Export citations

Fichier

Contenu

Accès rapides

Mon compte

Aide & support

Plateformes Elsevier Masson

Déclaration CNIL