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- | ======如何计算开壳层体系的NMR化学位移(含顺磁、逆磁)====== | ||
- | 对开壳层体系的NMR化学位移计算,ADF2013及其之前的版本,得到的结果对度规不变性,略有损害(非常微小),ADF新版本修正了度规不变性。 | ||
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- | 注意:ADF计算得到的数据,需要先用计算得到的氢谱或碳谱位移与实验对照,得到平移量,用该平移量来校正所有其他元素、原子的化学位移数据。 | ||
- | |||
- | 以下使用ADF2016进行演示: | ||
- | |||
- | =====参数设置===== | ||
- | |||
- | {{ : | ||
- | |||
- | {{ : | ||
- | |||
- | 上图中,Shieding for all如果勾选的话,比如勾选H atoms的话,所有H原子的NMR shielding都会被计算,C、P类似。NMR shielding for atoms,则是在左边窗口,选择关心的原子之后,点击加号,则会计算选中的原子。 | ||
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- | 保存任务,之后,修改*.run文件。即,增加一行ALLINONE,在nmr输入文件中,如下图所示: | ||
- | |||
- | {{ : | ||
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- | ADFjobs窗口选中任务,之后点击Job > | ||
- | |||
- | ===== 结果查看===== | ||
- | 在logfile中列出了每个原子总的化学位移: | ||
- | {{ : | ||
- | |||
- | 点击SCM LOGO > Output > Other Properties > NMR Shielding (NMR Program),显示出每个原子(如下图中H(8))中的顺磁项、逆磁项、总和: | ||
- | |||
- | <code bash> | ||
- | ################################################################################ | ||
- | ******************************************************************************** | ||
- | **** N U C L E U S : H(8) | ||
- | |||
- | | ||
- | | ||
- | |||
- | NBO: we are working with a Cartesian (6d/10f) basis | ||
- | |||
- | ================================================================================ | ||
- | |||
- | |||
- | === PARAMAGNETIC NMR SHIELDING TENSORS (ppm) | ||
- | |||
- | === | ||
- | ----------------------------------- | ||
- | | ||
- | | ||
- | | ||
- | ----------------------------------- | ||
- | isotropic = 0.000 isotropic = 6.073 | ||
- | |||
- | === | ||
- | ----------------------------------- | ||
- | | ||
- | | ||
- | -0.000 | ||
- | ----------------------------------- | ||
- | isotropic = | ||
- | |||
- | *********************************** | ||
- | CARTESIAN AXIS REPRESENTATION | ||
- | |||
- | ==== total paramagnetic tensor | ||
- | ----------------------------------- | ||
- | | ||
- | -0.000 | ||
- | -0.000 | ||
- | ----------------------------------- | ||
- | isotropic = | ||
- | |||
- | *********************************** | ||
- | ----------------------------------- | ||
- | PRINCIPAL AXIS REPRESENTATION | ||
- | |||
- | ==== Principal components: | ||
- | |||
- | | ||
- | |||
- | ==== Principal Axis System: | ||
- | |||
- | -0.000 | ||
- | -0.861 | ||
- | | ||
- | ----------------------------------- | ||
- | |||
- | ================================================================================ | ||
- | |||
- | |||
- | === DIAMAGNETIC NMR SHIELDING TENSORS (ppm) | ||
- | |||
- | === | ||
- | ----------------------------------- | ||
- | | ||
- | | ||
- | | ||
- | ----------------------------------- | ||
- | isotropic = 0.000 isotropic = | ||
- | |||
- | *********************************** | ||
- | CARTESIAN AXIS REPRESENTATION | ||
- | |||
- | ==== total diamagnetic tensor | ||
- | ----------------------------------- | ||
- | 20.573 | ||
- | | ||
- | -0.000 | ||
- | ----------------------------------- | ||
- | isotropic = | ||
- | |||
- | *********************************** | ||
- | ----------------------------------- | ||
- | PRINCIPAL AXIS REPRESENTATION | ||
- | |||
- | ==== Principal components: | ||
- | |||
- | 20.573 | ||
- | |||
- | ==== Principal Axis System: | ||
- | |||
- | | ||
- | -0.000 | ||
- | | ||
- | ----------------------------------- | ||
- | |||
- | ================================================================================ | ||
- | |||
- | |||
- | === TOTAL NMR SHIELDING TENSOR (ppm) | ||
- | |||
- | *********************************** | ||
- | CARTESIAN AXIS REPRESENTATION | ||
- | |||
- | ==== total shielding tensor | ||
- | ----------------------------------- | ||
- | 21.079 | ||
- | -0.000 | ||
- | -0.000 | ||
- | ----------------------------------- | ||
- | isotropic = | ||
- | |||
- | *********************************** | ||
- | ----------------------------------- | ||
- | PRINCIPAL AXIS REPRESENTATION | ||
- | |||
- | ==== Principal components: | ||
- | |||
- | 21.079 | ||
- | |||
- | ==== Principal Axis System: | ||
- | |||
- | | ||
- | | ||
- | | ||
- | ----------------------------------- | ||
- | |||
- | </ |