Análise conformacional de modelos de lignina

Química Nova

Hélio F. Dos Santos¹ 

[1] ,Universidade Federal de Juiz de Fora ICE Departamento de QuímicaJuiz de Fora MG

关键词: lignin models;    conformational analysis;    solvent effect;    semiempirical methods;   

DOI  :  10.1590/S0100-40422001000400009

来源: SciELO

【 摘 要 】

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.

【 授权许可】

CC BY-NC   
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