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Volumn 119, Issue 35, 1997, Pages 8350-8360

Large effect on borane bond dissociation energies resulting from coordination by Lewis bases

Author keywords

[No Author keywords available]

Indexed keywords

BORANE DERIVATIVE;

EID: 0030880303     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja970870p     Document Type: Article
Times cited : (92)

References (78)
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    • Figure 6 represents the spin densities derived from the AIM definition. However, the results obtained by using the NPA spin density populations are essentially identical, as the NPA and AIM charges are linearly related with a correlation coefficient of 0.98. Details are provided in the Supporting Information.
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    • 2 hybridization) implies that structure 3a (which strictly speaking requires sp hybridization at C) is not rigorously correct. The alternative structure 3e below corrects this problem, and can be thought of as a substitute for 3a. The replacement of 3a with 3e does not affect predictions of where spin density will be located, and merely represents polarization of the C-N π electrons, and so this issue is not pursued further here. (Formula Presented)
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    • 2NCH. The replacement of 4a with 4d does not affect predictions of where spin density will be located, and merely represents polarization of the C-N π electrons, and so this issue is not pursued further here. (Formula Presented)
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