Screening of ionic liquids as sustainable catalyst for production of n-butyl acetate using COSMO-RS model

IF 2.5 4区化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY

Journal of Molecular Modeling Pub Date : 2025-07-12 DOI:10.1007/s00894-025-06434-4

Anantharaj Ramalingam, Achsah Rajendran Startha Christabel, Gayathri Mahavishnu

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引用次数: 0

Abstract

Context

A total of 42 cations and 32 anions resulting in 1344 possible combinations were screened for green esterification process via the conductor-like screening model for real solvents (COSMO-RS model). The esterification reactants and products; n-butanol (n-BuOH), acetic acid (HAc), and n-butyl acetate (n-BuAc) in different combination of cation and anions were used to predict the activity coefficient at infinite dilution (IDAC) with the help of screening charge density. From the predicted IDAC values, the selectivity (S), capacity (C), and performance index (PI) were calculated to screen potential ionic liquids (ILs) for the green esterification process. Further, the σ-profile, and σ-potential of ILs, reactants, and products were generated and analysed.

Methods

Molden Visualization Software, Gaussian 03 software, COSMOthermX (Version:19.0.5) were used to predict IDAC, sigma profile, and sigma potential. Hartree–Fock level and basis set 6-31G*. Density functional theory (DFT) with PBVP86 in combination with the basis set SVP (split valence polarised) and the density fitting basis set DGA1 (density gradient approximation)—#P BVP86/SVP/DGA1.

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用cosmos - rs模型筛选离子液体作为醋酸正丁酯可持续生产催化剂。

背景：通过真实溶剂的类导体筛选模型（cosmos - rs模型），共筛选了42个阳离子和32个阴离子的1344种可能组合，用于绿色酯化过程。酯化反应物和产物；采用正丁醇（n-BuOH）、乙酸（HAc）和乙酸正丁酯（n-BuAc）在不同正阴离子组合下，通过筛选电荷密度来预测无限稀释活度系数（IDAC）。根据预测的IDAC值，计算了选择性(S)、容量(C)和性能指数（PI），以筛选绿色酯化过程中潜在的离子液体（ILs）。并对il、反应物和产物的σ-曲线和σ-势进行了生成和分析。方法：采用Molden可视化软件、Gaussian 03软件、COSMOthermX （Version:19.0.5）预测IDAC、sigma剖面、sigma电位。Hartree-Fock电平和基准设置6-31G*。基于PBVP86的密度泛函理论（DFT）结合基集SVP（分裂价极化）和密度拟合基集DGA1（密度梯度近似）-#P BVP86/SVP/DGA1。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Molecular Modeling 化学-化学综合

CiteScore

3.50

自引率

4.50%

发文量

362

审稿时长

2.9 months

期刊介绍： The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.