The structural and electronic properties of solid coordination compounds are of great interest in a wide variety of applications. The sensitivity of solid-state NMR to local structural environments in the presence of a transition metal with unpaired spins is demonstrated through ¹³C and ¹H MAS NMR spectra of tris(acetylacetonato)manganese (III), Mn(acac)₃. The spectral assignment is established using a combination of density-functional theory and experimental NMR methods. An analysis of the spin-density distribution throughout the ligands as probed by NMR provides an understanding of the molecular electronic structure. The paramagnetic interaction enhances the spectral resolution and offers the possibility of using these spectra as structural fingerprints. The unique character of Mn(acac)₃ to manifest various degrees of Jahn-Teller distortions allows for a discussion of the relation between the electron occupancy, crystal structure, and ¹³C NMR peak shifts.

固体配位化合物的结构和电子性质在各种各样的应用中引起极大兴趣。通过三（乙酰丙酮基）锰（III），Mn（acac）_3的¹³ C和¹ H MAS NMR光谱证明了存在不成对自旋的过渡金属存在下固态NMR对局部结构环境的敏感性。。使用密度泛函理论和实验NMR方法相结合来建立光谱分配。通过NMR对整个配体的自旋密度分布进行分析，可以了解分子的电子结构。顺磁性相互作用增强了光谱分辨率，并提供了将这些光谱用作结构指纹的可能性。Mn（acac）₃表现出不同程度的Jahn-Teller畸变的独特特征允许讨论电子占有率，晶体结构和¹³ C NMR峰位移之间的关系。