Abstract Two new phenol-based metal-free macrocyclic Schiff bases, cyclo-bis{2-[benz(N-propan-1,3-diyl)imidoyl][6-benzimidoyl][4-methyl]phenol} and cyclo-bis{2-[benz(N-butan-1,4-diyl)imidoyl][6-benzimidoyl][4- tert -butyl]phenol} have been synthesized and their structures determined by single crystal X-ray crystallography. The DFT geometry optimization calculations were performed to compare experimental and theoretical results. A comparison of the dihedral angles between mean planes of the central phenolato rings and peripheral phenyl rings in the crystal with the DFT theoretical calculations has been included for each molecule. Electronic transitions have been predicted by DFT molecular orbital calculations and compared with experimental absorption spectral data. Graphic Abstract A one-pot synthesis, crystal structure and theoretical calculations of 20- and 22-membered macrocyclic ligands are reported.

中文翻译：

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由 2,6-二苯甲酰基-4-烷基苯酚和二胺衍生的两种新的无金属大环席夫碱的合成、晶体结构、密度泛函理论 (DFT) 计算和分子轨道计算

摘要 两种新的酚基无金属大环席夫碱，环双{2-[苯（N-丙烷-1,3-二基）亚氨酰基][6-苯并亚氨酰基][4-甲基]苯酚}和环-双{2-[苯并(N-丁烷-1,4-二基)亚胺酰基][6-苯并亚胺酰基][4-叔丁基]苯酚}已合成，其结构由单晶X射线晶体学确定。执行 DFT 几何优化计算以比较实验和理论结果。每个分子都包括了晶体中中央酚环和外围苯环的平均平面之间的二面角与 DFT 理论计算的比较。通过 DFT 分子轨道计算预测了电子跃迁，并与实验吸收光谱数据进行了比较。图形摘要 一锅合成，