The Effect of Temperature and Solvents on the Thermodynamical and Electronic Properties of N-acetyl-para-aminophenol (APAP): A Computational Study

M. Alauddin
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引用次数: 1

Abstract

Effects of temperature and solvents on the thermodynamical and electronic properties of N-acetyl-para-aminophenol (APAP) have been investigated using density functional theory (DFT) and time dependent density functional theory (TD-DFT). Calculated results shows that thermodynamic properties such as enthalpy (H), entropy (S) and specific heat capacity (Cv) are increased by the raising of temperature (100 K-1200 K) because of enhancing the intensities of molecular vibration. On the contrary, change of Gibb’s free energy (ΔG) has been decreased with the increase of temperature. FMO energy gap is enlarged by solvation and therefore APAP becomes more stable in solution especially in polar solvents. Moreover, solvation increases the magnitude of ionization potential, electron affinity, electronegativity, chemical potential and global hardness. Two UV absorption maxima (λmax1 and λmax2) are found at 243.08 nm and 193.85 nm which are originated from phenyl and amide chromophore, respectively. The calculated λmax1 and λmax2 agree quite well with the available experimental data. On the other hand, calculated results reveal that solvation blueshifts the electronic absorption spectraas well as enhances the absorption intensity significantly. Dhaka Univ. J. Sci. 69(3): 125-132, 2022 (June)
温度和溶剂对n -乙酰-对氨基苯酚(APAP)热力学和电子性质影响的计算研究
利用密度泛函理论(DFT)和时间相关密度泛函理论(TD-DFT)研究了温度和溶剂对n -乙酰对氨基苯酚(APAP)热力学和电子性能的影响。计算结果表明,当温度升高(100 ~ 1200 K)时,由于分子振动强度的增强,焓(H)、熵(S)和比热容(Cv)等热力学性质均有所提高。相反,吉布自由能(ΔG)的变化随温度的升高而减小。溶剂化使FMO能隙增大,从而使APAP在溶液中尤其是极性溶剂中变得更加稳定。此外,溶剂化增加了电离势、电子亲和性、电负性、化学势和整体硬度的大小。在243.08 nm和193.85 nm处发现了两个紫外吸收最大值(λmax1和λmax2),分别来自苯基和酰胺发色团。计算得到的λmax1和λmax2与现有实验数据吻合较好。另一方面,计算结果表明,溶剂化使电子吸收光谱发生蓝移,吸收强度显著增强。达卡大学学报,69(3):125- 132,2022 (6)
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