Site specific interaction between ZnO nanoparticles and tryptophan: a first principles quantum mechanical study

Literature Information

Publication Date 2010-10-29
DOI 10.1039/C0CP01466D
Impact Factor 3.676
Authors

Prachi Joshi, Vasundhara Shewale, Ravindra Pandey, Virendra Shanker, Saber Hussain, Shashi P. Karna


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Abstract

First principles density functional theory calculations are performed on tryptophan–ZnO nanoparticles complex in order to study site specific interactions between tryptophan and ZnO. The calculated results find the salt bridge structure involving the –COOH group and ZnO cluster to be energetically more favorable than other interacting sites, such as indole and amine groups in tryptophan. The interaction between tryptophan and ZnO appears to be mediated by both ionic and hydrogen bonds. The calculated molecular orbital energy levels and charge distributions suggest non-radiative energy transfer from an excited state of tryptophan to states associated with ZnO, which may lead to a reduction in the emission intensity assigned to the π–π* transition of the indole functional group of tryptophan.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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