A comparative theoretical study of the hydride transfer mechanisms during LiAlH4 and LiBH4 reductions
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- 作者：Yuta Hori ; yu.hori59@gmail.com" class="auth_mail" title="E-mail the corresponding author ; Tomonori Ida ; Motohiro Mizuno
- 关键词：Hydride transfer ; LiAlH4 ; LiBH4 ; Charge transfer process ; Formaldehyde
- 刊名：Computational and Theoretical Chemistry
- 出版年：2016
- 出版时间：15 January 2016
- 年：2016
- 卷：1076
- 期：Complete
- 页码：86-93
- 全文大小：1164 K
文摘
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Transition state structure is consistent with the Hammond postulate.
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Both complexes undergo the same essential hydride transfer mechanism.
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The rate determining steps during hydride transfer are different from LiAlH4 and LiBH4 systems.