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Volumn 18, Issue 23, 1999, Pages 4800-4809

Theoretical studies of the bonding in cationic ruthenium silylenes

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EID: 0001322532     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om990553m     Document Type: Article
Times cited : (27)

References (127)
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    • The NRT analysis on the complexes consisted of the following steps: First five trial structures were produced, each possessing a Si-Ru double bond, two Ru-P single bonds, and a free cyclopentadienyl fragment, differing only in the position of the double bonds in the Cp fragment. NRTMEM was increased to 50 (to allow more trial structures at the expense of the secondaries), NRTTHR was increased to 5 due to the strongly delocalized nature of the system, and NRTLST was set to 2, meaning to print all resonance structures with a weight of 2% or greater. Those structures were then used as the input to the calculation, and the process was repeated until the output structures were the same as the input structures.
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    • As was noted earlier, there is a tendency for NRT to fall into local minima, and it has not been often applied to transition metal systems. Therefore these results should be viewed cautiously and considered to be of a qualitative nature.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.