The triphenyltin chloride (TPhTCl) molecular structure was investigated by Raman spectroscopy, surface-enhanced Raman spectroscopy (SERS) and the density functional theory (DFT) modeling. Several conformers with different ordering of the benzene rings were determined in the gas phase and in the dimethyl sulfoxide (DMSO) medium. It was shown that the dihedral angles describing such ordering can change under room conditions. Charge distribution of conformers was analyzed with the use of electrostatic potential (ESP) maps. The formation of weak hydrogen bonds and the rearrangement of the benzene rings to form a complex with negatively charged parts of other molecules were proven by ESP maps. Basing on the results of ESP map analysis, it can be assumed that interaction of TPhTCl molecule with metal cluster results in orientation ordering of the benzene rings. This conclusion was confirmed by modeling the atomistic and electronic structure of TPhTCl molecule adsorbed by the Au₈ cluster, as well as by observing the intense SERS peaks assigned to vibrations of the benzene rings of TPhTCl molecule adsorbed on the surface of the gold inverse opals.

通过拉曼光谱，表面增强拉曼光谱（SERS）和密度泛函理论（DFT）建模研究了三苯基氯化锡（TPhTCl）的分子结构。在气相和二甲基亚砜（DMSO）介质中确定了几个具有不同苯环顺序的构象异构体。结果表明，描述这种排序的二面角可以在室温条件下改变。使用静电势（ESP）图分析了构象异构体的电荷分布。ESP图谱证明了弱氢键的形成和苯环的重排，形成了与其他分子带负电部分的复合物。根据ESP图分析的结果，可以假设TPhTC1分子与金属簇的相互作用导致苯环的取向有序。通过对Au吸附的TPhTCl分子的原子和电子结构进行建模可以证实该结论_8个簇，以及观察到强烈的SERS峰，这些峰分配给金反蛋白石表面吸附的TPhTCl分子苯环的振动。