alexa Abstract | Molecular structure, vibrational spectra and NMR analyses on two azopyridine ruthenium complexes using density functional theory calculations

Journal of Chemical and Pharmaceutical Research
Open Access

OMICS International organises 3000+ Global Conferenceseries Events every year across USA, Europe & Asia with support from 1000 more scientific Societies and Publishes 700+ Open Access Journals which contains over 50000 eminent personalities, reputed scientists as editorial board members.

Open Access Journals gaining more Readers and Citations

700 Journals and 15,000,000 Readers Each Journal is getting 25,000+ Readers

This Readership is 10 times more when compared to other Subscription Journals (Source: Google Analytics)

Original Articles Open Access

Abstract

RuCl2(Azpy)2and RuCl2(Nazpy)2 are two bidentatesazopyridineruthénium(II) complexes that were characterized by DFT calculation. Azpy and Nazpy stand respectively for 2-phenylazopyridine and 2-phenylazonaphtol. Several levels of prediction were performed comprising the functional hybrid B3LYP with LANL2DZEffective Core Potential (ECP) basis set either in gas or in condensed phase. Actually, five isomers are by experiment obtainable since azopyridine ligands are not symmetrical. But the synthesis that gathers RuCl3,3H2O with a ligand produces only two isomers named g-Cl and d-Cl. Both isomers are C2 symmetrical and the most abundant is assumed to beg- Cl. The particularity ofd-Cl is that both chlorine atoms are different. Besides, while symmetry is through the bisector of Npy-Ru-Npy angle in g-Cl, it is however seen through the axis Cl-Ru-Cl in d-Cl. Moreover, the 1H NMR calculation shows up that LANL2DZ effective core potential basis set provides chemical shifts that match with experiment data and requires to be exploited in gas phase. Furthermore, frequency calculations at 298.15K show up that the most stable isomer is d-Cl. Nevertheless, when synthesis is performed at high temperature, the most profitable isomer becomes g-Cl.

To read the full article Peer-reviewed Article PDF image

Author(s): NGuessan Kouakou Nobel Kafoumba Bamba Nahoss Ziao and Ouattara Wawohinlin Patrice

Keywords

DFT prediction, Pseudo-potential, Azopyridine, Complexes of ruthenium, Relativistic effect, NMR analyses

 
Peer Reviewed Journals
 
Make the best use of Scientific Research and information from our 700 + peer reviewed, Open Access Journals
International Conferences 2017-18
 
Meet Inspiring Speakers and Experts at our 3000+ Global Annual Meetings

Contact Us

 
© 2008-2017 OMICS International - Open Access Publisher. Best viewed in Mozilla Firefox | Google Chrome | Above IE 7.0 version
adwords