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Performance of Dft for the Calculation of Hyperfine Coupling Constants of Some Isotropic Metal Complexes
| Content Provider | Semantic Scholar |
|---|---|
| Author | Verma, Prakash L. Prajapati, Vinita Prajapati, Dhirendra |
| Copyright Year | 2017 |
| Abstract | 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> BHP86 > BHLYP > BLYP > BP86> BPW91> B3LYP > B3PW91 >EXP for [Mn(CN)4] 2, BLYP >BP86 >BPW91>B3LYP >B3PW91> BHLYP >BHP86 >BHPW91 >EXP for [Cr(CO)4] + and BHPW91> BHP86> BHLYP> BLYP > BP86 > BPW91> B3PW91> B3LYP >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. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://ijcrr.com/uploads/2009_pdf.pdf |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |