A correlation between C-H bond activation barrier and singlet-tripet energy gap of transition metal complex-density functional study on CpML insertion into Ch4

Journal of the Chinese Chemical Society

Volumn 46, Issue 3, 1999, Pages 403-407

  Su, Ming Der ^a   Chu, San Yan ^a  

^a NATIONAL TSING HUA UNIVERSITY   (Taiwan)

Author keywords

Avoiding crossing; Density Functional Theory; HOMO LOMO gap; Oxidative addition; Singlet triplet splitting

Indexed keywords

EID: 0011961090     PISSN: 00094536     EISSN: None     Source Type: Journal    
DOI: 10.1002/jccs.199900056     Document Type: Article

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