In this study, an efficient catalytic system has been developed for the single step conversion of microcrystalline cellulose into 5-hydroxymethyl furfural and levulinic acid using Brønsted acidic ionic liquid (IL) catalysts which have large conjugated structure. The IL catalysts used in this study comprising of different anions ([CF₃SO₃]⁻, [HSO₄]⁻, [CF₃COO]⁻, and [Cl]⁻) with a common cation 1-butyl sulfonic acid-2-phenylimidazolinium ([2-PhIm-SO₃H]⁺), were synthesized in laboratory and characterized. The MCC conversion was carried out in a biphasic reaction medium and yields of 70 % for 5-HMF and 23 % for LA were achieved at 150 °C and 5 h reaction time. Furthermore, density functional theory (DFT) was performed to identify the key interactions in the stable configurations of the ion-pairs of ILs. The electronic properties and chemical reactivity of the individual ions and ion-pairs of ILs were investigated by performing natural bond orbital (NBO) and second order perturbation theory analysis.

在这项研究中，已经开发出一种有效的催化系统，可使用具有大共轭结构的布朗斯台德酸性离子液体（IL）催化剂将微晶纤维素一步转化为5-羟甲基糠醛和乙酰丙酸。本研究中使用的IL催化剂由不同的阴离子（[CF ₃ SO ₃ ] ^-，[HSO ₄ ] ^-，[CF ₃ COO] ^-和[Cl] ^-）与常见的阳离子1-丁基磺酸-2组成。 -苯基咪唑啉鎓盐[[2-PhIm-SO ₃ H] ⁺），在实验室合成并表征。MCC转化是在双相反应介质中进行的，在150°C和5小时的反应时间下，5-HMF的收率为70％，LA的收率为23％。此外，执行密度泛函理论（DFT）来确定IL离子对稳定构型中的关键相互作用。通过进行自然键轨道（NBO）和二阶扰动理论分析，研究了离子液体的单个离子和离子对的电子性质和化学反应性。