Carbon disulfide complexes with diazine (pyridazine, pyrimidine or pyrazine) have been studied by density functional BLYP-D3 and ab initio CCSD(T) methods. All possible conformers of these complexes have been found. In the chalcogen bonded complexes, the CCSD(T)/cc-pvtz calculated interaction energies (ΔE) range between -0.89 and -2.19 kcal mol^-1. These complexes are more stable than those stabilized by hydrogen bond. The linear correlation between the ΔE and the most negative values of the electrostatic potential surfaces (V_s,min) on the nitrogen atom of the diazines has been found. According to the symmetry-adapted perturbation theory (SAPT) analysis, in the chalcogen bonded complexes among all of the attraction forces the electrostatic component is the most important one, while in the hydrogen bonded and stacking complexes the dispersion contribution is the leading term. Moreover, the Natural Bond Orbitals (NBO), AIM and Noncovalent Interaction Index (NCI) analyses have been performed.

已经通过密度官能团BLYP-D3和从头开始CCSD（T）方法研究了与二嗪（哒嗪，嘧啶或吡嗪）形成的二硫化碳络合物。已经发现这些复合物的所有可能的构象异构体。在硫属元素结合的复合物中，CCSD（T）/ cc-pvtz计算出的相互作用能（ΔE）在-0.89和-2.19 kcal mol ^-1之间。这些配合物比通过氢键稳定的配合物更稳定。ΔE与静电势表面的最大负值（V _s，min）已被发现在二嗪的氮原子上。根据对称自适应扰动理论（SAPT）分析，在所有吸引力中的硫属元素键合配合物中，静电成分是最重要的，而在氢键键合和堆叠配合物中，分散作用是主导。此外，还进行了自然键轨道（NBO），AIM和非共价相互作用指数（NCI）分析。