Home    eJManager.com Add Your Journal   |    Follow on Twitter   |    Subscribe to List

Directory for Medical Articles
 

Open Access

Original Research

IJCRR. 2012; 4(19): 01-06


CALCULATIONS OF EPR PARAMETER HYPERFINE COUPLING CONSTANTS OF SOME DIPOLAR METAL COMPLEXES USING DENSITY FUNCTIONAL METHODS

Vinita Prajapati, P.L.Verma.

Abstract
Calculations of the EPR spectral parameter hyperfine coupling constants of Dipolar Metal Complexes [Co (CO)4] ,[Mn(CN)5NO]2 – ,[Mn(CN)4N]-, [Ni(CO)3H] have been carried out using density functional theory(DFT) with BHPW91, B3LYP, B3PW91, BLYP, BHLYP,BPW91, BP86, BHP86 functionals and the results obtained have been compared with experimental values. The results obtained from the density functional methods have been found in close agreement with the result obtained from the experiments. The performances of the different functionals for different transition metal complexes have been found different. The performance of the functional BP86 have been found better for [Ni(CO)3H], [Mn(CN)5NO]2– ;BHLYP for [Co (CO)4] and B3LYP for [Mn(CN)4N]- Dipolar Metal Complexes. We have not identified any such functional, the performance of which is excellent for calculation of EPR parameter hyperfine coupling constant for all transition metal complexes considered in this study.

Key words: Keywords – Density Functional Theory (DFT). Transition Metal Complexes, Hyperfine Coupling Constants.



Share this Article




ScopeMed Home
Follow ScopeMed on Twitter
Article Tools
Job Opportunities/Service Offers
eJManager OJMS
eJPort Journal Hosting
About ScopeMed
Terms & Conditions
Privacy Policy
Suggest a Journal
Publisher Login
Contact Us

The articles in Scopemed are open access articles licensed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/by-nc/3.0/) which permits unrestricted, non-commercial use, distribution and reproduction in any medium, provided the work is properly cited.
ScopeMed is a Service of eJManager LLC Publishing for Scientific Publications. Copyright © ScopeMed® Information Services.
Scopemed Buttons