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

根据影响核磁共振化学位移的因素，发展了一种分析核磁共振化学位移的新方法：电子布居数项、倒易轨道能隙(e_a-e_i)^&lt；-1&gt；以及由角动量算符控制的轨道重叠项。术语&lt；r_&lt；se&gt；^&lt；-3&gt；&gt；成功地与核电有关。在研究过程中，分别通过y_i或y_i到y_a跃迁的贡献来评估核磁共振化学位移。审议中的核是^&lt；77&gt；Se、^&lt；31&gt；P^&lt；19&gt；F^&lt；17&gt；O^&lt；13&gt；C等。另一方面，我们担心当研究较重的核，如^&lt；77&gt；Se和^&lt；125&gt；Te时的相对论效应。Zora框架中的标量效应和自旋轨道相对论效应也分别明确地阐明了这一效应，并以40个含硒物种为例。这种方法同样被应用于显示间接核耦合的起源。

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.