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Volumn 50, Issue 51, 2011, Pages 12227-12231

Heterolytic cleavage of dihydrogen by "frustrated lewis pairs" comprising bis(2,4,6-tris(trifluoromethyl)phenyl)borane and amines: Stepwise versus concerted mechanism

Author keywords

amines; boranes; frustrated Lewis pairs; hydrogen

Indexed keywords

BORANES; CONCERTED MECHANISM; DIHYDROGEN; FRUSTRATED LEWIS PAIRS; HETEROLYTIC CLEAVAGE; REACTION PATHWAYS; THEORETICAL CALCULATIONS; TRIFLUOROMETHYL;

EID: 83755173710     PISSN: 14337851     EISSN: 15213773     Source Type: Journal    
DOI: 10.1002/anie.201104999     Document Type: Article
Times cited : (94)

References (57)
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    • note
    • 2 adduct, see the Supporting Information.
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    • As the free energy calculations at the ab initio level for large and flexible molecules are not very accurate, uncertainties in calculating free energies may cause the free energy of the transition state to be slightly lower than the free energy of the intermediate for the reactions with a flat potential energy surface. For example, see, Therefore, our discussion in the text is mainly based on the potential energy profiles but not on the free energies. The free energies are presented in brackets for reference
    • As the free energy calculations at the ab initio level for large and flexible molecules are not very accurate, uncertainties in calculating free energies may cause the free energy of the transition state to be slightly lower than the free energy of the intermediate for the reactions with a flat potential energy surface. For example, see, L. Zhao, H. Li, G. Lu, F. Huang, C. Zhang, Z.-X. Wang, Dalton Trans. 2011, 40, 1929-1937. Therefore, our discussion in the text is mainly based on the potential energy profiles but not on the free energies. The free energies are presented in brackets for reference.
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    • Crystallographic data for the structures reported in this paper have been deposited with the Cambridge Crystallographic Data Center: CCDC 832936 (3-a) and 832937 (3-b) contain the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre at.
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    • 3 moiety of the Et groups. The shortest F-H distance is 2.52 Ã, slightly smaller than the sum of the van der Waals radii of hydrogen (1.20 Ã) and fluorine atoms (1.47 Ã).
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    • A low energy barrier is also suggested for the deprotonation step in heterolytic hydrogen activation mediated by transition metals. For example, see
    • A low energy barrier is also suggested for the deprotonation step in heterolytic hydrogen activation mediated by transition metals. For example, see, M. G. Basallote, M. Besora, C. E. Castillo, M. G. Fernández-Trujillo, A. Lledõs, F. Maseras, M. A. Mánez, J. Am. Chem. Soc. 2007, 129, 6608-6618.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.