MP2/aug-cc-pVDZ calculations were employed to interpret the molecular interactions of iminophosphorane (IP) and HSX (X = F, Cl and Br). The halogen bond (X···N), hydrogen bond (H···N, H···X, H···S) and S···N interactions were found for complex formation between IP and HSX molecules. Among the predicted models, the S···N and H···N interactions have been recognized as important types of these interactions which were more stable than other types. Quantum theory of atoms in molecules and natural bond orbital methods were used in this study to dissect the nature of these interactions and charge distribution of IP and IP···HSX structures. To further explore the interactions, the interaction energies, the electron density (ρ), the Laplacian (∇²ρ), the bond ellipticity (ɛ), the second-order perturbation energies (E⁽²⁾) and the charge transfer qCT were analyzed. Reasonable coincidence of value has been found in these interactions.

MP2 / aug-cc-pVDZ计算用于解释亚氨基磷烷（IP）和HSX（X = F，Cl和Br）的分子相互作用。IP和HSX分子之间形成络合物时，发现存在卤素键（X···N），氢键（H··N，H··X，H··S）和S··N相互作用。在预测模型中，S··N和H··N相互作用被认为是这些相互作用的重要类型，比其他类型更稳定。本研究使用分子中的原子量子论和自然键轨道方法来剖析这些相互作用的性质以及IP和IP···HSX结构的电荷分布。为了进一步探索的相互作用，该相互作用能，电子密度（ρ），拉普拉斯（∇ ² ρ），粘结椭圆率（ɛ），分析了二阶微扰能量（E ^（2））和电荷转移qCT。在这些互动中发现了合理的价值重合。