Mechanistic Aspects of [3+2] Cycloaddition Reaction of Trifluoroacetonitrile with Diarylnitrilimines in Light of Molecular Electron Density Theory Quantum Chemical Study

被引：0

作者：

Lapczuk, Agnieszka ^{[1
]}

Rios-Gutierrez, Mar ^{[2
]}

机构：

[1] Cracow Univ Technol, Dept Organ Chem & Technol, Warszawska 24, PL-31155 Krakow, Poland

[2] Univ Valencia, Dept Organ Chem, Dr Moliner 50, Burjassot 46100, Valencia, Spain

来源：

MOLECULES | 2025年 / 30卷 / 01期

关键词：

3+2] cycloaddition; nitrilimine; reactivity; molecular mechanism; molecular electron density theory; 1,2,4-triazole; TOPOLOGICAL ANALYSIS; LOCALIZATION; FLUORINE; DFT;

D O I：

10.3390/molecules30010085

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

In this study, we investigated the [3+2] cycloaddition reaction of CF3CN (TFAN) with nitrilimine (NI) to produce 1,2,4-triazole and compared the resulting isomers. We determined the preferred reaction pathway by examining the electrophilic and nucleophilic properties of the reaction substrates, performing thermodynamic calculations for the individual pathways, and comparing them with the experimental results.

引用

页数：18

共 77 条

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