Silicon-Hydrogen bond activation and hydrosilylation of alkenes mediated by CpCo complexes: A theoretical study

Journal of the American Chemical Society

Volumn 131, Issue 8, 2009, Pages 3007-3015

  Gandon, Vincent ^a   Agenet, Nicolas ^a   Peter C Vollhardt, K ^b   Malacria, Max ^a   Aubert, Corinne ^a  

^a CNRS   (France)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND ACTIVATION; BRIDGING HYDRIDE; CATALYTIC HYDROSILYLATION; COBALT COMPLEXES; COBALT SPECIES; CONFIGURATIONALLY; COORDINATION SPHERE; DIHYDRIDE; SI-H BONDS; SILYL HYDRIDES; SILYL LIGANDS; SINGLET STATE; THEORETICAL STUDY; TWO-STATE;

COBALT; COORDINATION REACTIONS; HYDROGEN; HYDROGEN BONDS; HYDROSILYLATION; OLEFINS; SILANES;

COBALT COMPOUNDS;

ALKENE; COBALT COMPLEX; COBALT DERIVATIVE; HYDROGEN; LIGAND; METAL; SILICON;

ARTICLE; CALCULATION; FEASIBILITY STUDY; FOURIER TRANSFORMATION; HYDROGEN BOND; HYDROSILYLATION; ISOMERIZATION; PREDICTION; SPECIES; THEORETICAL STUDY;

EID: 68049104334     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja809100t     Document Type: Article

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74. With the B3LYP functional, this transformation is endothermic by 2.6 kcal/mol, which is at odds with experiment (ref 20). We thank the referees for stressing mis point.
75. Si-H coupling constants is discussed in the Supporting Information (Figure 1).
76. This finding makes it unlikely mat intermediates 10 and its successor 12 proposed in Scheme 4 are viable alternatives to options 9 and, hence, 11.
77. Corresponding to the conversion of 9 into 13 via 11 in Scheme 4.
78. Equivalent to postulated 13 in Scheme 4.
79. Rendering unlikely the occurrence of 11 in Scheme 4.
80. This finding supports the intermediaey of 13 in Scheme 4, but in its triplet state.
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82. Analogous to the conversion of 31 to 35 in Scheme 10.
83. Analogous to the conversion of 31 to 36 in Scheme 10.
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