ABSTRACT

Density functional theory (DFT) calculations were made to investigate the interaction between enantiomers of methoxetamine (R & S) and achiral organic reagents, such as oxalate, succinate, fumarate, maleate, glutarate, adipate, pimelate, and suberate anions. The obtained results indicate that the oxalate and maleate anions have a greater ability to form conglomerate crystal of methoxetamine in the gas phase and in solution with chloroform, ethanol, and water. Results of the energy analysis reveal that, in comparison to gas phase and chloroform, the Gibbs energy, enthalpy, and internal thermal energy become more positive in the presence of water and ethanol solvents, confirming the negative effect of solvent polarity on enantiomer separation. It should also be noted that the presence of carbon-chain lengths greater than 3 atoms in organic reagents is not suitable for enantiomer separation and conglomerate crystal formation. .

摘要

进行密度泛函理论 (DFT) 计算以研究甲氧西他明 (R & S) 的对映异构体与草酸、琥珀酸、富马酸、马来酸、戊二酸、己二酸、庚二酸和辛二酸阴离子等非手性有机试剂之间的相互作用。所得结果表明，草酸根和马来酸根阴离子在气相和与氯仿、乙醇和水的溶液中具有更大的形成甲氧西他明凝聚晶体的能力。能量分析结果表明，与气相和氯仿相比，在水和乙醇溶剂存在下，吉布斯能、焓和内部热能变得更正，证实了溶剂极性对对映异构体分离的负面影响。还应该注意的是，有机试剂中存在的碳链长度大于 3 个原子不适合对映异构体的分离和凝聚晶体的形成。.