糠醛与芳烃分子间作用力的本质研究

Essence Research on the Molecular Interaction Between Furfural and Aromatics

采用分子动力学和量子力学相结合的方法,对糠醛精制润滑油基础油工艺中糠醛与不同环数芳香烃的相互作用进行了计算。结果表明:糠醛与芳香烃的相互作用能和静电作用能均随着芳环数目的增多而增大,这是由于多环芳烃的离域π电子更容易受到外部电场的诱导,从而产生诱导偶极矩;糠醛分子在与芳烃形成二聚体时,单体分子间有电子转移现象;溶剂分子偶极矩越大,溶剂分子与芳烃的静电相互作用越强;单体分子间电荷转移主要是由芳烃分子中的电子流向溶剂分子中侧链的氧原子。

The interactions between furfural and aromatic hydrocarbons with different ring numbers were computed by molecular dynamics and quantum mechanics.The results show that the interaction energies between furfural and aromatic hydrocarbon increase with increasing the number of aromatic rings.With increasing the number of aromatic rings,the delocalized electrons of aromatics are easily induced by the external electric field,resulting in the induced dipole moment.When the dimers of furfural and aromatic hydrocarbon molecules are formed,the intermolecular electron transfer occures.The stronger electrostatic interactions between the solvent and aromatic molecules are presented in the case of high dipole moment solvents.Most of the intermolecular charge transfer between monomers is the electron transfer from aromatic molecules to the oxygen atoms in the side chain of solvent molecules.