Evaluation of degradation mechanism of chlorhexidine by means of Density Functional Theory calculations

Michele Aparecida Salvador,Camila Pinheiro Sousa,Simone Morais,Pedro de Lima-Neto,Adriana Nunes Correia,Paula Homem-de-Mello

Computational Biology and Chemistry（2017）

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摘要

•Computational simulations to elucidate the degradation mechanism of chlorhexidine.•Electronic properties and thermodynamic parameters involved in the different pathways.•Besides p-chloroaniline, other products are viable.

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关键词

Density Functional Theory,Chlorhexidine,Oxidation mechanism

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