Coumarin‐Tethered‐1,2,3‐Triazoles: Synthesis, Characterization, Antimicrobial Evaluation, and DFT Studies DOI Creative Commons
Sanjeev Dhawan,

Gobind Kumar,

Neha Manhas

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(38)

Published: Oct. 1, 2024

Abstract A new series of Coumarin‐tethered‐1,2,3‐triazoles ( 7a–i and 9a–f ) were synthesized by the copper‐assisted 1,3‐dipolar cycloaddition reaction coumarin alkyne 5 with variedly substituted azides 6a–I 8a–f ). All compounds spectroscopically characterized in vitro antimicrobial testing against a panel bacterial fungal strains was systematically carried out. The bearing 3‐Cl 7b 2‐NO 2 7i substituents which emerged as most potent showed noticeable activity Staphylococcus aureus . Additionally, density functional theory (DFT) calculations conducted to explore chemical reactivity stability parameters compounds.

Language: Английский

Assessing the Catalytic Potential of Novel Halogen Substituted Carbenes NHCs (F, Cl, Br, I) Catalysts in [3+2] Cycloaddition Reactions: A Computational Investigation DOI
Ali A. Khairbek, Mohammad Abd Al-Hakim Badawi, Abdullah Yahya Abdullah Alzahrani

et al.

Dalton Transactions, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

This study investigated the catalytic behavior of NHC-X ligands (X = F, Cl, Br, I) in cycloaddition reactions, focusing on both mononuclear and binuclear pathways.

Language: Английский

Citations

4
Mechanistic and enantioselectivity analysis of amino acid-catalyzed asymmetric aldol reactions: a theoretical study DOI
Chao-Xian Yan, Danfeng Li,

Ling-Jian Yang

et al.

Reaction Kinetics Mechanisms and Catalysis, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 13, 2025

Language: Английский

Citations

0
Computational study on novel RhCpX (X = CF3, SiF3, CCl3, SO3H) as promising catalysts in the [3 + 2] azide–alkyne cycloaddition reaction: insights into mechanistic pathways and reactivity DOI
Ali A. Khairbek, Mohammad Abd Al-Hakim Badawi, Abdullah Yahya Abdullah Alzahrani

et al.

Dalton Transactions, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

This computational study investigated the catalytic efficiency of novel RhCp X complexes (X = CF 3 , SiF CCl SO H) in [3 + 2] azide–alkyne cycloaddition reactions via density functional theory (MN12-L/Def2-SVP).

Language: Английский

Citations

0
Exploring the influence of halogen-substituted Cp*RuX catalysts on RuAAC [3 + 2] cycloaddition: A quantum mechanical investigation” DOI
Ali A. Khairbek, Maha I. Al-Zaben, Ralph Puchta

et al.

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115223 - 115223

Published: April 1, 2025

Language: Английский

Citations

0
Silver- and gold-catalyzed azide−alkyne cycloaddition by functionalized NHC-based polynuclear catalysts: Computational investigation and mechanistic insights DOI
Ali A. Khairbek, Mohammad Abd Al-Hakim Badawi, Abdullah Yahya Abdullah Alzahrani

et al.

Molecular Catalysis, Journal Year: 2024, Volume and Issue: 570, P. 114708 - 114708

Published: Nov. 22, 2024

Language: Английский

Citations

1
Coumarin‐Tethered‐1,2,3‐Triazoles: Synthesis, Characterization, Antimicrobial Evaluation, and DFT Studies DOI Creative Commons
Sanjeev Dhawan,

Gobind Kumar,

Neha Manhas

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(38)

Published: Oct. 1, 2024

Abstract A new series of Coumarin‐tethered‐1,2,3‐triazoles ( 7a–i and 9a–f ) were synthesized by the copper‐assisted 1,3‐dipolar cycloaddition reaction coumarin alkyne 5 with variedly substituted azides 6a–I 8a–f ). All compounds spectroscopically characterized in vitro antimicrobial testing against a panel bacterial fungal strains was systematically carried out. The bearing 3‐Cl 7b 2‐NO 2 7i substituents which emerged as most potent showed noticeable activity Staphylococcus aureus . Additionally, density functional theory (DFT) calculations conducted to explore chemical reactivity stability parameters compounds.

Language: Английский

Citations

0