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Análise conformacional de modelos de lignina

Name: Análise conformacional de modelos de lignina
Creator: Dos Santos, Hélio F.
Keywords: semiempirical methods, Chemistry, lignin models, solvent effect, conformational analysis, 02 engineering and technology, 0210 nano-technology, QD1-999, 01 natural sciences, 0104 chemical sciences

descriptionPublicationkeyboard_double_arrow_right Article 01 Aug 2001 English Publisher:FapUNIFESP (SciELO)Journal:Química Nova, volume 24 (eissn: 0100-4042,

Authors: Dos Santos, Hélio F.;

doi: 10.1590/s0100-40422001000400009

Análise conformacional de modelos de lignina

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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.

Related Organizations

Universidade Federal de Juiz de Fora
Universidade Federal de Juiz de Fora
Brazil
Universidade Federal de Juiz de Fora
Brazil
Universidade Federal de Juiz de Fora
Brazil
Universidade Federal de Juiz de Fora
Brazil

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Keywords

semiempirical methods, Chemistry, lignin models, solvent effect, conformational analysis, QD1-999

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