Calculations show that the H8TPyP6+ has a saddle-distorted D2d structure, and the geometric parameters agree well with the X-ray data The observed Raman bands of H8TPyP6+ were assigned on the basis of DFT calculations and the deuterated shifts.

• 计算结果显示H8TPyP6+具有鞍型变形的D2d对称性结构,四个吡咯环交替倾斜地分布在卟啉平面的上下侧,计算所得的结构参数与X射线晶体结构基本一致。 在DFT计算结果和氘代位移的基础上对拉曼谱带进行了指认。