Lu Tao, Obenchain Daniel A, Zhang Jiaqi, Grabow Jens-Uwe, Feng Gang
School of Chemistry and Chemical Engineering, Chongqing University, Daxuecheng South Rd. 55, 401331 Chongqing, China.
Institut für Physikalische Chemie and Elektrochemie, Gottfried Wilhelm Leibniz Universität Hannover, Callinstraße 3A, 30167 Hannover, Germany.
J Chem Phys. 2021 Mar 28;154(12):124306. doi: 10.1063/5.0043615.
The van der Waals complex formed between diethyl disulfide (DEDS) and an argon atom was investigated by pulsed-jet Fourier transform microwave spectroscopy in conjunction with quantum chemical computations. One set of transition lines belonging to the configuration of the global potential energy minimum was measured and assigned. The rotational constants A, B, and C were accurately determined to be 1262.5758(1) MHz, 845.402 12(9) MHz, and 574.006 38(8) MHz, respectively. The distance between the argon atom and the center of mass of the DEDS subunit is 4.075(16) Å. Quantum theory of atoms in molecules and non-covalent interaction analyses reveal that the interactions take place between the argon atom and four sites of the DEDS subunit. Furthermore, the usage of the energy decomposition analysis approach provides further understanding of the characteristics of the van der Waals interactions. Additionally, ab initio calculations and symmetry-adapted perturbation theory analysis of the binary complexes of DEDS with He, Ne, Kr, and Xe atoms were carried out to get further insight into the characteristics of the van der Waal interactions of the disulfide bond.
采用脉冲喷射傅里叶变换微波光谱结合量子化学计算的方法，对二乙二硫醚（DEDS）与氩原子形成的范德华复合物进行了研究。测量并归属了一组属于全局势能最小值构型的跃迁谱线。精确测定出转动常数A、B和C分别为1262.5758(1) MHz、845.402 12(9) MHz和574.006 38(8) MHz。氩原子与DEDS亚基质心之间的距离为4.075(16) Å。分子中原子的量子理论和非共价相互作用分析表明，相互作用发生在氩原子与DEDS亚基的四个位点之间。此外，能量分解分析方法的应用进一步加深了对范德华相互作用特征的理解。另外，还对DEDS与He、Ne、Kr和Xe原子的二元复合物进行了从头算计算和对称适配微扰理论分析，以进一步深入了解二硫键的范德华相互作用特征。
