这是本文档旧的修订版!
推荐参数,参考NMR计算使用什么参数比较好?
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。
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:
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。
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:
ADFjobs窗口选中任务,之后点击Job >run提交任务,或将*.run文件提交到服务器上运行。不能使用ADFinput > File >run提交,因为这样会覆盖掉刚刚加入的ALLINONE关键词。
点击SCM LOGO > Spectra,显示NMR的强度:
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:
################################################################################ ******************************************************************************** **** N U C L E U S : H(8) ADF-GUI atom: H(8) Internal NMR numbering of atoms: H(8) NBO: we are working with a Cartesian (6d/10f) basis ================================================================================ === PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 39.451 -0.000 -0.000 0.000 0.000 0.000 -0.000 -17.054 12.644 0.000 0.000 0.000 -0.000 12.644 -4.178 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 6.073 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- -23.435 0.000 -0.000 -15.511 0.000 -0.000 0.000 0.397 -1.827 0.000 0.000 0.000 -0.000 -1.827 -0.540 -0.000 0.000 0.000 ----------------------------------- ----------------------------------- isotropic = -7.859 isotropic = -5.170 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- 0.506 -0.000 -0.000 -0.000 -16.656 10.817 -0.000 10.817 -4.718 ----------------------------------- isotropic = -6.956 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -23.042 0.506 1.668 ==== Principal Axis System: -0.000 1.000 -0.000 -0.861 0.000 0.508 0.508 0.000 0.861 ----------------------------------- ================================================================================ === DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 20.573 0.000 -0.000 0.000 0.000 0.000 0.000 41.131 -9.103 0.000 0.000 0.000 -0.000 -9.103 30.421 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 30.708 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 20.573 0.000 -0.000 0.000 41.131 -9.103 -0.000 -9.103 30.421 ----------------------------------- isotropic = 30.708 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.573 25.214 46.337 ==== Principal Axis System: 1.000 0.000 -0.000 -0.000 0.496 -0.868 0.000 0.868 0.496 ----------------------------------- ================================================================================ === TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 21.079 -0.000 -0.000 -0.000 24.475 1.714 -0.000 1.714 25.703 ----------------------------------- isotropic = 23.752 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 21.079 23.268 26.909 ==== Principal Axis System: 1.000 0.000 -0.000 0.000 -0.818 0.576 0.000 0.576 0.818 -----------------------------------