Application of molecular modeling to C-H activation in organoiron compounds

Organometallics

Volumn 17, Issue 12, 1998, Pages 2399-2403

  Angermund, K ^a   Geier, S ^a   Jolly, P W ^a   Kessler, M ^a   Kruger C ^a   Lutz, F ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0346720256     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om971110q     Document Type: Article

References (25)

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25. The value 0.01 kcal/mol as the final maximum derivative limit was chosen instead of 0.001 kcal/mol to avoid unnecessarily lengthy calculations. Since our interest is in exploring the conformational space of the Fe complexes, the resulting minimized structures served only as a starting point for the conformational search procedures. A test with one candidate showed no significant differences starting from a structure which has been minimized to a gradient <0.001 kcal/mol.