Revisiting the structure and chemistry of 3 (5)-substituted pyrazoles

A Secrieru, PM O'Neill, MLS Cristiano - Molecules, 2019 - mdpi.com
Pyrazoles are known as versatile scaffolds in organic synthesis and medicinal chemistry,
often used as starting materials for the preparation of more complex heterocyclic systems …

Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups

AD Bochevarov, MA Watson… - Journal of chemical …, 2016 - ACS Publications
We consider the conformational flexibility of molecules and its implications for micro-and
macro-p K a. The corresponding formulas are derived and discussed against the …

Control of Ligand pKa Values Tunes the Electrocatalytic Dihydrogen Evolution Mechanism in a Redox-Active Aluminum(III) Complex

TJ Sherbow, JC Fettinger, LA Berben - Inorganic Chemistry, 2017 - ACS Publications
Redox-active ligands bring electron-and proton-transfer reactions to main-group
coordination chemistry. In this Forum Article, we demonstrate how ligand p K a values can …

Synthesis and fluorescence of dihydro-[1, 2, 4] triazolo [4, 3-a] pyridin-2-ium-carboxylates: An experimental and TD-DFT comparative study

J Fedorowicz, J Sączewski, Z Drażba, P Wiśniewska… - Dyes and …, 2019 - Elsevier
A series of inexpensive and water-soluble fluorescent dihydro-[1, 2, 4] triazolo [4, 3-a] pyridin-
2-ium-carboxylates (Safirinium dyes) have been synthesized and characterized by UV–Vis …

Annular Tautomerism of 3(5)-Disubstituted-1H-pyrazoles with Ester and Amide Groups

A Kusakiewicz-Dawid, M Porada, B Dziuk, D Siodłak - Molecules, 2019 - mdpi.com
A series of disubstituted 1 H-pyrazoles with methyl (1), amino (2), and nitro (3) groups, as
well as ester (a) or amide (b) groups in positions 3 and 5 was synthesized, and annular …

Structure and IR Spectra of 3 (5)-Aminopyrazoles and UV-Induced Tautomerization in Argon Matrix

A Secrieru, S Lopes, MLS Cristiano, R Fausto - Molecules, 2021 - mdpi.com
The prototropic tautomerism in 3 (5)-aminopyrazoles was investigated by matrix isolation
infrared (IR) spectroscopy, supported by DFT (B3LYP)/6-311++ G (d, p) calculations. In …

Stereochemical aspects of T3P amidations

Z Wang, RD Barrows, TJ Emge… - … Process Research & …, 2017 - ACS Publications
Propanephosphonic acid anhydride (T3P) is a process-friendly commercial reagent that is
useful for direct carboxamide formation from the carboxylic acid and amine components. For …

Ruthenium (II) dimethylsulfoxide complex with pyrazole/dithiocarbazate ligand: Synthesis, spectroscopy studies, DFT calculations and thermal behavior

AR Costa, TI de Menezes, RR Nascimento… - Journal of Thermal …, 2019 - Springer
The aim of the study was to synthesize and characterize a new ruthenium (II)-pyrazole/
dithiocarbazate complex derived from cis-[RuCl 2 (dmso) 4](Ru-dmso) and coordinated with …

Electrochemically Catalyzed N–N Coupling and Ring Cleavage Reaction of 1H-Pyrazoles

S Zandi, M Sharafi-Kolkeshvandi, F Nikpour - Synthesis, 2021 - thieme-connect.com
The electrocatalyzed N–N coupling and ring cleavage reaction of 3-methyl-, 3, 5-dimethyl-, 3-
methyl-5-phenyl-and 3, 5-diphenyl-1H-pyrazole was investigated and led to the electro …

Tautomerism: a historical perspective

J Elguero - … : Concepts and Applications in Science and …, 2016 - Wiley Online Library
Pyrazoles tautomerism, annular of pyrazoles and indazoles and functional of pyrazolinones,
was called pyrazoloness some six decades ago. To display a panorama of tautomerism …