Analysis of ⁷⁷Se NMR Chemical Shifts Based on Molecular Orbital Theory: Visualization of the Origin

Abstract

We advance the origin of physical properties of ⁷⁷Se NMR chemical shift and the research is advanced aiming at the establishment of the analytical method that can be understood as the experimental chemist is intuitive. This time, the origin of ⁷⁷Se NMR chemical shift was clarified from the above-mentioned standpoint. In the process, it proposes the effect of pre-alpha in addition to alpha, beta, and the gamma effect that has been often discussed up to now. The effect of pre-alpha was made a starting point, alpha, beta, and the gamma effect, etc. were analyzed, and it succeeded in the visualization. The result is announced.