Theoretical calculations at the B3LYP/6-311++G(d,p) level plus GIAO calculations for NMR absolute shieldings have been carried out for the parent perimidine and several of its derivatives. These include its anion and cation and the acid-base equilibria and other examples of annular tautomerism, such as the 2-hydroxy (and their radical cations), 2-thiol, 2-amino, and 2-alkyl perimidines, and the functional tautomers, such as the benzologues of perimidone. The protonation of 2-aminoperimidines (cyclic guanidines) and the properties of perimidine carbene (dimerization and addition to carbon dioxide), biperimidine, dihydroperimidine, and spiro bidihydroperimidine were also studied.

中文翻译：

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perimidine 及其衍生物的理论研究：结构、能量和光谱

B3LYP/6-311++G(d,p) 水平的理论计算加上 GIAO 计算的 NMR 绝对屏蔽已经对母体 perimidine 和它的几种衍生物进行了。这些包括它的阴离子和阳离子以及酸碱平衡和环状互变异构的其他例子，例如 2-羟基（及其自由基阳离子）、2-硫醇、2-氨基和 2-烷基哌啶，以及功能互变异构体，如哌啶酮的苯系物。还研究了 2-氨基脒（环状胍）的质子化和脒卡宾（二聚化和加成到二氧化碳中）、双脒、二氢脒和螺双二氢脒的性质。