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Volumn 119, Issue 19, 1997, Pages 4432-4443

Mechanistic aspects of the rhodium-catalyzed hydrogenation of CO2 to formic acid - A theoretical and kinetic study

Author keywords

ab initio calculations; carbon dioxide; catalysis; hydrogenation; rhodium complexes

Indexed keywords

CARBON DIOXIDE; FORMIC ACID; RHODIUM;

EID: 0030921476     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja961579x     Document Type: Article
Times cited : (189)

References (112)
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    • 8 the MP2 geometry optimizations were carried out with the standard LANL1DZ basis (see the Computational Details Section) and were followed by MP2 single point point calculations using the BAE(*) basis set.
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    • s symmetry, thus leaving only one imaginary frequency.
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    • -1, i.e., in the range of the present values.
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    • -1 (MP2//MP2 value).
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    • 44 Such a mechanism would imply to start from 4d instead of 4b. Since 4d is unlikely to be a productive intermediate, this mechanism should not be operative here.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.