ABSTRACT

The densities (ρ) and speeds of sound (u) are reported for binary mixtures of 2-methylaniline with methyl acrylate (MA), ethyl acrylate (EA) and butyl acrylate (BA), over the entire composition range from 303.15 K to 318.15 K and at atmospheric pressure 0.1 MPa. The excess functions (V^E and κ_s ^E ) are calculated from the densities and speeds of sound at experimental temperatures. Excess functions are correlated by the Redlich – Kister equation. Quantum mechanical approach was used to study the intermolecular hydrogen bond interactions in self and cross-associated complexes of 2-methylaniline and alkyl acrylate with the aid of DFT in the gas phase.

摘要

报告了2-甲基苯胺与丙烯酸甲酯（MA），丙烯酸乙酯（EA）和丙烯酸丁酯（BA）的二元混合物在整个成分范围303.15 K至318.15中的密度（ρ）和声速（u）。 K且在大气压下为0.1 MPa。过量的功能（V ^Ë和κ_小号 ^ë ）从在试验温度下的密度和音速计算。多余的功能通过Redlich – Kister方程式关联。借助DFT在气相中，使用量子力学方法研究了2-甲基苯胺和丙烯酸烷基酯的自和交联配合物中的分子间氢键相互作用。