| Journal: | Quimica nova |
| Database: | PERIÓDICA |
| System number: | 000197770 |
| ISSN: | 0100-4042 |
| Authors: | Santos, Helio F. dos1 https://biblat.unam.mx/en/frecuencias/autor1 |
| Institutions: | 1Universidade Federal de Juiz de Fora, Departamento de Quimica, Juiz de Fora, Minas Gerais. Brasil |
| Year: | 2001 |
| Season: | Jul-Ago |
| Volumen: | 24 |
| Number: | 4 |
| Pages: | 480-490 |
| Country: | Brasil |
| Language: | Portugués |
| Document type: | Artículo |
| Approach: | Teórico, descriptivo |
| English abstract | The conformational equilibrium for two 5,5' biphenyl lignin models have been analyzed using a quantum mechanical semiempirical method. The gas phase and solution structures are discussed based on the NMR and X-ray experimental data. The results obtained showed that the observed conformations are solvent-dependent, being the geometries and the thermodynamic properties correlated with the experimental information. This study shows how a systematic theoretical conformational analysis can help to understand chemical processes at a molecular level |
| Disciplines: | Química |
| Keyword: | Fisicoquímica y química teórica, Química orgánica, Lignina, Análisis conformacional, Solventes |
| Keyword: | Chemistry, Organic chemistry, Physical and theoretical chemistry, Lignin, Conformational analysis, Solvents |
| Full text: | Texto completo (Ver HTML) |
