On August 31, 2021, Carvalho, Fernando Marques; So, Yuri Alves de Oliveira; Wernik, Alessandra Sofia Kiametis; Silva, Monica de Abreu; Gargano, Ricardo published an article.Computed Properties of 144-80-9 The title of the article was Accurate acid dissociation constant (pKa) calculation for the sulfachloropyridazine and similar molecules. And the article contained the following:
Accurate calculation of the acid dissociation constant (pKa) has fundamental importance for the description of mol. systems with pharmacol. activities. The search for a more appropriate procedure for its determination is always welcome and has aroused increasing interest from the scientific community. In this sense, this work presents a computational study involving the combination of ten DFT functionals (M062X, M06L, B3LYP, BLYP, PBEPBE, BP86, LC-BLYP, SPBE, CAM-B3LYP, LC-PBEPBE) and HF method, eight basis set functions (6-311G, 6-311 + G, 6-311G(d,p), 6-311 + G(d,p), 6-311+ +G(d,p), 6-311(2d,2p), 6-311+ +G(2d,2p), and aug-cc-pVDZ), and three solvation models (SMD, PCM, and CPCM) for an accurate sulfachloropyridazine (SCR) pKa determination It was found that the smallest deviation (0.02 unit of pKa) between the current study and exptl. result was achieved with the BLYP/6-311 + G(d,p)/PCM combination. Therefore, this combination was extended to calculate the pKa of six SCR similar mols. selected through the eletroshape similarity method. For all these mols., the difference between the obtained results and exptl. data ranged between 0.14 and 0.69 units of pKa. This feature suggests that the obtained combination can determine pKa with exptl. precision for complexes that are formed by sulfonamide functional group (SO2NHR). The experimental process involved the reaction of N-((4-Aminophenyl)sulfonyl)acetamide(cas: 144-80-9).Computed Properties of 144-80-9
The Article related to sulfonamide dissociation constant deprotonation substituent effect, acid dissociation constant (pka), dft, electroshape similarity, sulfonamide molecules, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Computed Properties of 144-80-9
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics