IJCRRI Journ Cur Res ReInternational Journal of Current Research and ReviewI Journ Cur Res Re2231-21960975-5241Radiance Research Academy2009General SciencesPERFORMANCE OF DFT FOR THE CALCULATION OF HYPERFINE COUPLING CONSTANTS OF SOME ISOTROPIC METAL COMPLEXES .L.VermaPPrajapatiVinitaPrajapatiDhirendra29092012)148153This article is copyright of Popeye Publishing, 20092009This 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.

The performance of DFT methodology to predict with accuracy the hyperfine coupling constants (hfccs) of isotropic metal complex, [Mn(CN)4N]- [Cr(CO)4]+,and Co (CO)4] have been investigated. For this investigation, , BHPW91, B3LYP, B3PW91, BLYP, BHLYP,BPW91, BP86, BHP86 functionals have been used. The hyperfine coupling constants values obtained from different density functionals have been found in the order of BHPW91__ampersandsigngt; BHP86 __ampersandsigngt; BHLYP __ampersandsigngt; BLYP __ampersandsigngt; BP86__ampersandsigngt; BPW91__ampersandsigngt; B3LYP __ampersandsigngt; B3PW91 __ampersandsigngt;EXP for [Mn(CN)4]2- , BLYP __ampersandsigngt;BP86 __ampersandsigngt;BPW91__ampersandsigngt;B3LYP __ampersandsigngt;B3PW91__ampersandsigngt; BHLYP __ampersandsigngt;BHP86 __ampersandsigngt;BHPW91 __ampersandsigngt;EXP for [Cr(CO)4]+ and BHPW91__ampersandsigngt; BHP86__ampersandsigngt; BHLYP__ampersandsigngt; BLYP __ampersandsigngt; BP86 __ampersandsigngt; BPW91__ampersandsigngt; B3PW91__ampersandsigngt; B3LYP __ampersandsigngt;EXP for [Co (CO)4]. The performance of the functional B3PW91 has been found better for Isotropic Metal Complexe [Mn(CN)4N]- ,BHPW91 for Isotropic Metal Complex [Cr(CO)4] and B3LYP for Isotropic Metal Complexe [Co (CO)4]. We have inferred that results obtained by DFT calculated EPR parameter hyperfine coupling constant values are in close agreement with experimentally observed values.

Density Functional Theory (DFT). Isotropic Metal Complexes Hyperfine coupling Constant.