QUANTUM CHEMICAL CALCULATION OF STRUCTURAL AND THERMODYNAMIC PROPERTIES OF ETHYL METHYL SULFONE IN THE GAS PHASE

Liana S. Gabrielyan, Z. Papanyan
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Abstract

A detailed conformational analysis of ethyl methyl sulfone has been carried out using quantum chemical approaches, by revealing all stable conformers, their energy, structural parameters, relative population, and IR spectra at different levels of theory. Thermochemical parameters, such as energy, entropy and heat capacity of ethyl methyl sulfone stable conformers in the gas phase were calculated directly using the wB97XD/6-311++G(2df, 2pd) density functional theory method. Some correlation has been established between the structural characteristics of various conformers and their thermodynamic properties.
气相中乙基甲基砜结构和热力学性质的量子化学计算
利用量子化学方法对乙基甲基砜进行了详细的构象分析,揭示了其在不同理论水平上的所有稳定构象、能量、结构参数、相对数量和红外光谱。使用 wB97XD/6-311++G(2df, 2pd) 密度泛函理论方法直接计算了气相中乙基甲基砜稳定构象的能量、熵和热容量等热化学参数。各种构象的结构特征与其热力学性质之间建立了一定的相关性。
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