Zigzag molecular belts have captured the imagination of scientists for over a half century because of their aesthetically appealing structures and tantalizing properties. One of the formidable challenges in synthesis is to circumvent the energy accumulated in the construction of strained structures. Reported herein is our theoretical study to quantify the molecular strain energies. A general exponential function equation E _strain = a·n·e ^−n/b was obtained to estimate strain energies of both conjugated and partially hydrogenated hydrocarbon belts and their heteroatom-embedded analogs. The deformation of aromatic rings from planarity was revealed to contribute dominantly to the high strain energies. The method enabled the convenient quantification of the energetics of aromatization processes from partially hydrogenated double-stranded macrocycles, and facilitated the design and optimization of practical routes to synthesize the long-awaited zigzag molecular belts.

之字形分子带因其美学上吸引人的结构和诱人的特性而吸引了半个多世纪的科学家的想象力。合成中的巨大挑战之一是规避在应变结构的构造中积累的能量。本文报道了我们的理论研究，以量化分子应变能。一般指数函数方程Ë _应变 = 一· ñ · ë ^{- ñ / b} 获得了用于估计共轭和部分氢化的烃带及其杂原子嵌入类似物的应变能。揭示了芳香族环从平面度的变形主要对高应变能有贡献。该方法可以方便地量化部分氢化的双链大环芳构化过程的能量，并有助于设计和优化实用的路线，以合成人们期待已久的之字形分子带。