Molecular Modeling of the Kinetic Isotope Effect for the [1,5]-Sigmatropic Rearrangement of cis-1, 3-Pentadiene

Journal Article · Mon Mar 01 04:00:00 EST 1993 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/ja00059a041· OSTI ID:1582571

Liu, Y P. ^[1]; Lynch, Gillian C. ^[2]; Truong, Thanh N. ^[3]; Lu, Da-Hong ^[4]; Truhlar, Donald G. ^[5]; Garrett, Bruce C. ^[6]

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1. Uknown
2. University of Houston
3. University of Utah
4. University of Minnesota
5. UNIVERSITY OF MINNESOTA
6. BATTELLE (PACIFIC NW LAB)

The primary kinetic isotope effect for the [1,5] sigmatropic rearrangement reaction of cis-1,3-pentadiene is studied by the direct dynamics method.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1582571
• Report Number(s): PNNL-SA-21807
• Journal Information: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 6 Vol. 115
• Country of Publication: United States
• Language: English