| Journal: | Brazilian archives of biology and technology |
| Database: | PERIÓDICA |
| System number: | 000387713 |
| ISSN: | 1516-8913 |
| Authors: | Kiani, Farhoush1 Behzadi, Hannaneh1 Koohyar, Fardad1 |
| Institutions: | 1Islamic Azad University, Faculty of Science, Amol. Irán |
| Year: | 2015 |
| Season: | May-Jun |
| Volumen: | 58 |
| Number: | 3 |
| Pages: | 477-486 |
| Country: | Brasil |
| Language: | Inglés |
| Document type: | Artículo |
| Approach: | Experimental, aplicado |
| English abstract | This work aimed to develop an ab initio procedure for accurately calculating pKa values and applied it to study the acidity of asparagine and glycyl-asparagine. DFT methods with B3LYP composed by 6-31+G(d) basis set were applied for calculating the acidic dissociation constant of asparagine and glycyl-asparagine. The formation of intermolecular hydrogen bonds between the available species and water was analyzed using Tomasi,s method. Results showed that in alkaline solutions, the cation, anion and neutral species of asparagine and glycyl-asparagine were solvated with one, two, three and four molecules of water, respectively. There was an excellent similarity between the experimentally attained pKa values and the theoretically ones in this work |
| Disciplines: | Química |
| Keyword: | Química analítica, Asparagina, Glicil-asparagina, Carga atómica, Constante de disociación |
| Keyword: | Chemistry, Analytical chemistry, Asparagine, Glycyl-asparagine, Atomic charge, Dissociation constant |
| Full text: | Texto completo (Ver HTML) |
