Theoretical study of the formation of pyrazole and indazole carbamic acids-Reference-Cited by-同舟云学术

Theoretical study of the formation of pyrazole and indazole carbamic acids

Published:2024-02-14 Issue:2 Volume:35 Page:393-405
ISSN:1040-0400
Container-title:Structural Chemistry
language:en
Short-container-title:Struct Chem

Author:

Ferrer Maxime,Alkorta Ibon,Elguero Jose

Abstract

AbstractA 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.

Funder

Ministerio de Ciencia, Innovación y Universidades

Consejo Superior de Investigaciones Cientificas

Publisher

Springer Science and Business Media LLC

Link

https://link.springer.com/content/pdf/10.1007/s11224-024-02286-5.pdf

Reference91 articles.

1. Sood A, Vyas S (2017) Carbon capture and sequestration- a review. IOP Conference Series: Earth and Environmental Science 83:012024. https://doi.org/10.1088/1755-1315/83/1/012024

2. Kelemen P, Benson SM, Pilorgé H, Psarras P, Wilcox J (2019) An overview of the status and challenges of CO2 storage in minerals and geological formations, Frontiers in Climate, 1. https://doi.org/10.3389/fclim.2019.00009

3. Ajayi T, Gomes JS, Bera A (2019) A review of CO2 storage in geological formations emphasizing modeling, monitoring and capacity estimation approaches. Pet Sci 16:1028–1063. https://doi.org/10.1007/s12182-019-0340-8

4. Alkorta I, Montero-Campillo MM, Elguero J (2017) Trapping CO2 by adduct formation with nitrogen heterocyclic carbenes (NHCs): a theoretical study. Chemistry, A European Journal 23:10604–10609. https://doi.org/10.1002/chem.201701444

5. Chen P, Xiong T, Pan Y, Liang Y (2022) Recent progress on N-heterocyclic carbene catalysts in chemical fixation of CO2. Asian J Org Chem 11:e202100738. https://doi.org/10.1002/ajoc.202100738

Cited by 4 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Intramolecular hybrid diamine DMAPA/n-PeOH/H2O biphasic absorbent for CO2 absorption through combining zwitterion and base-catalyzed hydration mechanism;Chemical Engineering Science;2024-09

2. Low Valence Triel (I) Systems as Hydrogen Bond Acceptors and their Stability with Respect to Triel (III) Compounds;ChemPhysChem;2024-08-27

3. Understanding the coupling of non-metallic heteroatoms to CO2 from a Conceptual DFT perspective;Journal of Molecular Modeling;2024-06-10

4. A multi-FLP approach for CO₂ capture: investigating nitrogen, boron, phosphorus and aluminium doped nanographenes and the influence of a sodium cation;Physical Chemistry Chemical Physics;2024