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Volumn , Issue 22, 2008, Pages 3493-3500

Ruthenium dihydrogen complex for C-H activation: Catalytic H/D exchange under mild conditions

Author keywords

CH activation; Deuteration; DFT calculations; H D exchange; Ruthenium dihydrogen complexes

Indexed keywords

ACTIVATION ANALYSIS; ACTIVATION ENERGY; CATALYSTS; DENSITY FUNCTIONAL THEORY; RUTHENIUM COMPOUNDS;

EID: 53249149348     PISSN: 14341948     EISSN: 10990682     Source Type: Journal    
DOI: 10.1002/ejic.200800359     Document Type: Article
Times cited : (39)

References (52)
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    • The difference of the experimentally derived activation energy for the β-isomer (15.8 kcal/mol) and the calculated one (10.4 kcal/mol) is assumed to be a result of a mixture of different experimental and theoretical error sources: The experimental error for the determination of Ea by NMR spectroscopy is estimated to be ±2-3 kcal/mol. It was shown before[10] that the calculation of H,H and H,D-exchanges yield to differences in activation energies of ca. 1 kcal/mol, with the H,D-exchange yielding the higher activation energies. However, and presumably most important the combination of the B3LYP hybrid functional with a small basis set such as 6-31g(d) can result in much larger errors as was shown by Bauschlicher and Partridge[15b] yielding a mean average error of ca. 5.2 kcal/mol for atomization energies;
    • [15b] yielding a mean average error of ca. 5.2 kcal/mol for atomization energies;
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    • D. Andrae, U. Haessermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 1990, 77, 123 -141; the basis set is denoted "Stuttgart RSC 1997" and was obtained from the Gaussian Basis Set Order Form at http://www.emsl.pnl.gov/forms/basisform.html.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.