The most important results are: ( 1) On the ground state, the barrier of HMB's IPT is only 20.0180 kJ/ mol ( for versa conformer) and 37.9819 kJ/ mol ( for parallel conformer), so the rate of IPT is fast.

  • 本研究主要结论:(1)基态时HMB的IPT势垒只有20.0180kJ/mol(反式)和37.9819kJ/mol(顺式),分子中存在着快速的IPT。

  • 互联网摘选 2025-01-20 18:24:35

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