Proposal of New Method to Analyze NMR Parameters for Development of Novel Properties : Incorporation of Charge Effect into Chemical Shifts

本文提出了一种新的方法，即根据影响NMR化学位移值的因素，即电子布居项&lt;r_<Se>^<-3>&gt;、倒易轨道能隙（e_a-e_i）^<-1>和由角动量算符控制的轨道重叠项，分别分析NMR化学位移值。&lt;r_<Se>^<-3>&gt;项成功地与核电荷相关。在研究过程中，NMR化学位移分别由y_i或y_i到y_a跃迁的贡献来计算。考虑中的原子核有^<77>Se、^<31>P、^<19>F、<17>^ O、^<13>C等。另一方面，当我们研究较重的原子核，如^ Se和^ Te时，我们担心相对论效应<77><125>。该效应也明确澄清分别由标量和自旋轨道相对论效应的框架内的ZORA，举例说明了40硒含物种。该方法同样适用于可视化的间接核耦合的起源。

A new method has been developing to analyze NMR chemical shifts separately by the factors to affect the values : The factors are electron population terms<r_<Se>^<-3>>, reciprocal orbital energy gaps (e_a-e_i)^<-1>, and orbital overlap terms controlled by the angular momentum operators. The <r_<Se>^<-3>> terms are successfully related to nuclear charges. During the course of the investigation, NMR chemical shifts are evaluated separately by the contributions from y_i or the y_i to y_a transitions. Nuclei under considerations are ^<77>Se, ^<31>P ^<19>F ^<17>O ^<13>C, and others. On the other hand, we worry about the relativistic effect when heavier nuclei, such as ^<77>Se and ^<125>Te, are investigated. The effect is also explicitly clarified separately by the scalar and spin-orbit relativistic effect in the framework of ZORA, exemplified by 40 selenium containing species. The method is similarly applied to visualize the origin of the indirect nuclear couplings.