Finding the Best Proposed Mechanism for Ugi Multi-Component Reaction by DFT Study

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds Pub Date : 2024-10-20 DOI:10.1080/10406638.2023.2273886

引用次数: 0

Abstract

The one-pot four-component condensation of benzoic acid (R1), aniline (R2), benzaldehyde (R3), and 2-isocyano-2-methylpropane was investigated at the B3LYP/6-311G** level to explore the reaction mechanism as a theoretical study. All routes were studied and structure of intermediates (IM) was optimized and all of the respective transition states (TS) were found. The calculation results proved that the proposed mechanism consists of eight steps that rate determining the state is nucleophilic attack of isocyanide to benzaldehyde.

查看原文本刊更多论文

通过 DFT 研究寻找 Ugi 多组分反应的最佳拟议机理

在 B3LYP/6-311G** 水平上研究了苯甲酸 (R1)、苯胺 (R2)、苯甲醛 (R3) 和 2-异氰基-2-甲基丙烷的一锅四组份缩合反应，作为理论研究探索反应机理。研究了所有反应路线，优化了中间产物（IM）的结构，并找到了所有相应的过渡态（TS）。计算结果证明，所提出的机理由八个步骤组成，其速率决定状态是异氰酸酯对苯甲醛的亲核攻击。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Polycyclic Aromatic Compounds 化学-有机化学

CiteScore

3.70

自引率

20.80%

发文量

412

审稿时长

3 months

期刊介绍： The purpose of Polycyclic Aromatic Compounds is to provide an international and interdisciplinary forum for all aspects of research related to polycyclic aromatic compounds (PAC). Topics range from fundamental research in chemistry (including synthetic and theoretical chemistry) and physics (including astrophysics), as well as thermodynamics, spectroscopy, analytical methods, and biology to applied studies in environmental science, biochemistry, toxicology, and industry. Polycyclic Aromatic Compounds has an outstanding Editorial Board and offers a rapid and efficient peer review process, as well as a flexible open access policy.