4.5 Article

Competitive activation of C-H and C-F bonds in gas phase reaction of Ir+ with CH3F: A DFT study

期刊

JOURNAL OF ORGANOMETALLIC CHEMISTRY
卷 717, 期 -, 页码 195-201

出版社

ELSEVIER SCIENCE SA
DOI: 10.1016/j.jorganchem.2012.07.017

关键词

Spin-forbidden; Density functional theory (DFT); Exothermic; Donor-acceptor model

资金

  1. National Natural Science Foundation of China [20873102]
  2. Supercomputing Center of Gansu Province

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The spin-forbidden reaction mechanism of Ir+ with CH3F to yield H-2 or HF has been investigated using density functional theory (DFT) calculations. The overall H-2 elimination reaction is calculated to be exothermic, by 36.3 kcal/mol. One pathway is found on three potential energy surfaces (PESs), whereas the HF-elimination reaction is exothermic by 32.8 kcal/mol, two reaction pathways are identified on the quintet and triplet surfaces, only one reaction pathway is identified on the singlet surface. The reaction mechanism can be explained by the simple donor-acceptor model. According to the revealed mechanism and the calculated potential energy surfaces, H-2-elimination is energetically much more favorable than HF-elimination. These conclusions are consistent with the experimental observations. Crown Copyright (C) 2012 Published by Elsevier B. V. All rights reserved.

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