Theoretical study of hydrogen exchange i
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Michael L McKee
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Article
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2000
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Elsevier Science
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English
โ 136 KB
Density functional theory (B3LYP/6-31G\*) has been used to study the mechanism of deuterium/hydrogen exchange which is known to occur from mass spectrometric studies of D 2 plus FeC 5 H 6 ฯฉ . The computational results are in accord with the currently accepted mechanism. There is a fast equilibrium b