Theoretical study of the formation of pyrazole and indazole carbamic acids

被引：4

作者：

Ferrer, Maxime ^{[1
,2
]}

Alkorta, Ibon ^{[1
]}

Elguero, Jose ^{[1
]}

机构：

[1] CSIC, Inst Quim Med, Juan Cierva 3, Madrid 28006, Spain

[2] Univ Autonoma Madrid, Doctoral Sch, PhD Program Theoret Chem & Computat Modeling, Madrid 28049, Spain

来源：

STRUCTURAL CHEMISTRY | 2024年 / 35卷 / 02期

关键词：

Pyrazole; Indazole; Carbamic acids; CO2; DTF calculations; NITROGEN HETEROCYCLIC CARBENES; DEEP EUTECTIC SOLVENTS; CO2; CAPTURE; AMMONIUM CARBAMATE; MONOETHANOLAMINE MEA; PROTON-TRANSFER; SOLID-STATE; COMPLEXES; DERIVATIVES; WEAK;

D O I：

10.1007/s11224-024-02286-5

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A theoretical study of the formation of carbamic acids of pyrazole and indazole has been carried out using DFT computational methods. The effects of the substituents and the solvent (using explicit and implicit solvent models) have been considered. In addition, the deprotonation of the carbamic acid and its influence on the stability of the system has been calculated. In the neutral systems, only the formation of indazole-1-carbamic acid derivatives is favored vs. the non-covalent complexes between pyrazole or indazole with CO2. The deprotonation of the carbamic acid highly stabilizes the system preventing its dissociation.

引用

页码：393 / 405

页数：13

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