The [n]cyclacene as a class of aromatic nanobelts can be considered for synthesizing new compounds. Here, the binary systems involving hydrogen and halogen bonded [12]cyclacenes are investigated at M06-2X/6-311++G(d,p) level of theory. The calculations are performed in gas phase and in water and acetone solvents. Because of their opportunities for the various applications in materials science, some electronic properties such as HOMO–LUMO gap, electronic chemical potential, first ionization energy, electron affinity, electrophilicity index, chemical hardness, and softness are examined. The role of hydrogen and halogen bonds on stability of dyads is also studied by atoms in molecules (AIM) theory.

中文翻译：

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涉及氢和卤素键合 [12] 环并苯的二元系统的稳定性和电子特性：DFT 研究

[n]环并苯作为一类芳香族纳米带可考虑用于合成新化合物。在这里，在 M06-2X/6-311++G(d,p) 理论水平上研究了涉及氢和卤素键合 [12]环并苯的二元系统。计算是在气相和水和丙酮溶剂中进行的。由于它们在材料科学中的各种应用机会，因此研究了一些电子特性，例如 HOMO-LUMO 间隙、电子化学势、第一电离能、电子亲和力、亲电指数、化学硬度和柔软度。分子中的原子 (AIM) 理论也研究了氢和卤素键对二元组稳定性的作用。