Investigation of intermolecular interactions in butyl acetate using vibrational spectroscopy and non-empirical calculations

A. Jumabaev, A. Absanov, B. Khudaykulov, Z.I. Ernazarov
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Abstract

In this work, on the example of butyl acetate, the nature of intermolecular interactions was studied using vibrational spectroscopy (Raman and FTIR) and non-empirical calculations. The geometric structures of the most stable dimer and trimer aggregates of butyl acetate were optimized using the Density Functional Theory (DFT) method based on the B3LYP/6-311++G(d,p) basis set. Molecular aggregations in liquid butyl acetate were shown to be formed by dipole-dipole interactions and weak C-H…O hydrogen bonds. A potential energy distribution (PED) analysis was performed for the butyl acetate molecule, and experimental and calculated frequencies were found to be in good agreement. Frontier molecular orbitals such as the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the butyl acetate molecule were analyzed.
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利用振动光谱和非经验计算研究醋酸丁酯中的分子间相互作用
本研究以醋酸丁酯为例,利用振动光谱(拉曼光谱和傅立叶变换红外光谱)和非经验计算研究了分子间相互作用的性质。利用基于 B3LYP/6-311++G(d,p) 基础集的密度泛函理论(DFT)方法,对醋酸丁酯最稳定的二聚体和三聚体聚集体的几何结构进行了优化。研究表明,液态醋酸丁酯中的分子聚集是由偶极-偶极相互作用和弱 C-H...O 氢键形成的。对醋酸丁酯分子进行了势能分布(PED)分析,发现实验频率和计算频率非常一致。分析了醋酸丁酯分子的前沿分子轨道,如最高占据分子轨道 (HOMO) 和最低未占据分子轨道 (LUMO)。
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