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Updated: Jan 17, 2026

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一个实证方程,以转换GIAO计算的绝对屏蔽 (σ,ppm) 在化学转移 (δ,ppm) 中

Ibon Alkorta1, José Elguero1

  • 1Instituto de Química Médica (IQM-CSIC), Madrid, Spain.

Magnetic resonance in chemistry : MRC
|September 16, 2025
PubMed
概括

两个新的方程准确地将核磁共振 (NMR) 绝对屏蔽转换为化学转移. 对于特定的化合物需要进行校正,但该方法显示了各种结构的良好相关性.

关键词:
11B NMR 11B NMR是指对一个物体进行核磁共振.B3LYP/6‐311++G ((d,p) 的意思) 的意思吉亚奥 (GIAO) 是一个M06‐2X/aug‐cc‐pVDZ 在线播放

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