C-H Bond Dissociation Enthalpies in Norbornane. An Experimental and Computational Study
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- 作者：Paulo M. Nunes ; Sí ; lvia G. Está ; cio ; Gustavo T. Lopes ; Benedito J. Costa Cabral ; Rui M. Borges dos Santos ; José ; A. Martinho Simõ ; es
- 刊名：Organic Letters
- 出版年：2008
- 出版时间：April 17, 2008
- 年：2008
- 卷：10
- 期：8
- 页码：1613 - 1616
- 全文大小：57K
- 年卷期：v.10,no.8(April 17, 2008)
- ISSN：1523-7052
文摘
Gas-phase C-H bond dissociation enthalpies (BDEs) in norbornane were determined by quantum chemistry calculations and the C2-H BDEwas experimentally obtained for the first time by time-resolved photoacoustic calorimetry. CBS-Q and CBS-QB3 methods were used to derivethe values DH
(C1-H) = 449 kJ mol-1, DH(C7-H) = 439 kJ mol-1, and DH(C2-H) = 413 kJ mol-1. The experimental result DH(C2-H) =414.6 ± 5.4 kJ mol-1 is in excellent agreement with the theoretical value. The trend DH(C1-H) > DH(C7-H) > DH(C2-H) is discussed.
(C1-H) = 449 kJ mol-1, DH(C7-H) = 439 kJ mol-1, and DH(C2-H) = 413 kJ mol-1. The experimental result DH(C2-H) =414.6 ± 5.4 kJ mol-1 is in excellent agreement with the theoretical value. The trend DH(C1-H) > DH(C7-H) > DH(C2-H) is discussed.