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<article xlink="http://www.w3.org/1999/xlink" dtd-version="1.0" article-type="general-sciences" lang="en"><front><journal-meta><journal-id journal-id-type="publisher">IJCRR</journal-id><journal-id journal-id-type="nlm-ta">I Journ Cur Res Re</journal-id><journal-title-group><journal-title>International Journal of Current Research and Review</journal-title><abbrev-journal-title abbrev-type="pubmed">I Journ Cur Res Re</abbrev-journal-title></journal-title-group><issn pub-type="ppub">2231-2196</issn><issn pub-type="opub">0975-5241</issn><publisher><publisher-name>Radiance Research Academy</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="publisher-id">1650</article-id><article-id pub-id-type="doi"/><article-id pub-id-type="doi-url"/><article-categories><subj-group subj-group-type="heading"><subject>General Sciences</subject></subj-group></article-categories><title-group><article-title>CALCULATIONS OF EPR PARAMETER HYPERFINE COUPLING CONSTANTS OF SOME DIPOLAR METAL COMPLEXES USING DENSITY FUNCTIONAL METHODS&#13;
</article-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Prajapati</surname><given-names>Vinita</given-names></name></contrib><contrib contrib-type="author"><name><surname>P.L.Verma</surname><given-names/></name></contrib></contrib-group><pub-date pub-type="ppub"><day>15</day><month>10</month><year>2012</year></pub-date><volume>)</volume><issue/><fpage>1</fpage><lpage>6</lpage><permissions><copyright-statement>This article is copyright of Popeye Publishing, 2009</copyright-statement><copyright-year>2009</copyright-year><license license-type="open-access" href="http://creativecommons.org/licenses/by/4.0/"><license-p>This is an open-access article distributed under the terms of the Creative Commons Attribution (CC BY 4.0) Licence. You may share and adapt the material, but must give appropriate credit to the source, provide a link to the licence, and indicate if changes were made.</license-p></license></permissions><abstract><p>Calculations of the EPR spectral parameter hyperfine coupling constants of Dipolar Metal Complexes [Co (CO)4] ,[Mn(CN)5NO]2 __ampersandsignndash; ,[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__ampersandsignndash; ;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.&#13;
</p></abstract><kwd-group><kwd>Density Functional Theory (DFT). Transition Metal Complexes</kwd><kwd> Hyperfine Coupling Constants.</kwd></kwd-group></article-meta></front></article>
