期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 22, 期 46, 页码 26955-26960出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp05000h
关键词
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资金
- National Science Foundation [CHE-1856416, CHE-030089]
- Overseas Research and Study Program for Doctoral Students in Shandong Province
Ab initio molecular dynamics calculations were used to explore the underlying factors that modulate the velocity of hydrogen migration for 1,2 hydrogen shifts in carbocations in which different groups interact noncovalently with the migrating hydrogen. Our results indicate that stronger electrostatic interactions between the migrating hydrogen and nearby pi-systems lead to slower hydrogen migration, an effect tied to entropic contributions from the hydrogen + neighboring group substructures.
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