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Theoretical study on molecular packing and electronic structure of bi-1,3,4-oxadiazole derivatives

机译：bi-1,3,4-恶二唑衍生物的分子堆积和电子结构的理论研究

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摘要

The molecular aggregation structure of 5,5'-bis(naphthalen-2-yl)-2,2'-bi(1,3,4-oxadiazole) (BOXD-NP) was studied by computing the intermolecular interaction potential energy surface (PES) at density functional theory level based on a dimer model. All B3LYP, CAM-B3LYP and M062x functionals can yield a reliable isolated molecular geometry. The conformation of BOXD-NP obtained with all methods is perfectly planar, indicating good conjugation ability between oxadiazole and naphthalene rings. The vibrational frequencies of BOXD-NP were also calculated using the B3LYP/6-311 + G** method, which showed great consistency with the experimental observations and makes the assignments of the IR spectra more solid. It was revealed that the lowest excited state of BOXD-NP should be assigned as a highly allowed pi-pi* state by TD-DFT calculation. Considering the non-covalent interactions in molecular aggregates, the M062x functional was applied in the construction of the PES. Besides the packing structure found in the crystals, PES also predicted several stable structures, indicating that PES has great ability in guiding molecular self-assembly. Symmetry Adapted Perturbation Theory (SAPT) analysis on these energy-minimum molecular stacking structures revealed that London dispersion forces are the strongest attractive component in the binding.
机译：通过计算分子间相互作用势能表面（5,5'-双（萘-2-基）-2,2'-双（1,3,4-恶二唑）（BOXD-NP）的分子聚集结构PES）在基于二聚体模型的密度泛函理论水平上。所有B3LYP，CAM-B3LYP和M062x功能都可以产生可靠的孤立分子几何形状。通过所有方法获得的BOXD-NP的构型是完美的平面，表明恶二唑与萘环之间具有良好的共轭能力。还使用B3LYP / 6-311 + G **方法计算了BOXD-NP的振动频率，该振动频率与实验观察值具有很好的一致性，并且使红外光谱的分配更加牢固。揭示了应通过TD-DFT计算将BOXD-NP的最低激发态指定为高度允许的pi-pi *状态。考虑到分子聚集体中的非共价相互作用，将M062x官能团应用于PES的构建。除了晶体中存在的堆积结构外，PES还预测了几种稳定的结构，表明PES具有指导分子自组装的强大能力。对这些能量最小的分子堆叠结构的对称适应扰动理论（SAPT）分析表明，伦敦分散力是结合中最强的吸引力成分。

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