| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394488 | Computational and Theoretical Chemistry | 2012 | 9 Pages |
Abstract
⺠The butadiene derivatives (C4H6)Co2(CO)n (n = 6, 5, 4, 3, 2) have been investigated by density functional theory. ⺠Butadiene dissociation from (C4H6)2Co2(CO)4 is energetically favored over CO dissociation by â¼8 kcal/mol. ⺠The B3LYP method predicts essentially equal CO and butadiene dissociation energies from (C4H6)2Co2(CO)n (n = 3, 2).
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Authors
Qunchao Fan, Hao Feng, Weiguo Sun, Huidong Li, Yaoming Xie, R. Bruce King,