Correlation between the FeNO angle and d-p mixing in {FeNO}7 complexes

Inorganic Chemistry

Volumn 50, Issue 10, 2011, Pages 4223-4225

  Conradie, Jeanet ^a,b   Ghosh, Abhik ^a  

^a UNIVERSITY OF TROMSØ   (Norway)

^b UNIVERSITY OF THE FREE STATE   (South Africa)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79955796171     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic102388c     Document Type: Article

References (32)

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23. 7 complexes with unusual, intermediate FeNO angles, explicit computations are likely to be helpful in placing ones hunches on firmer footing.
24. Because of the softness of the FeNO bending potentials, care was exercised in evaluating the true minimum of the FeNO angle. This involved exceptionally fine grids and exceptionally tight criteria for both self-consistent-field and geometry optimizations. Furthermore, a potential energy curve was constructed wherein the energy (from a series of constrained optimizations) was plotted against the FeNO angle, while all other internal coordinates were fully optimized.
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