Title : Optical nonlinearity and charge transfer analysis of pyrene adsorbed on silver: Computational and experimental investigations.

Pub. Date : 2017 Sep 5

PMID : 28525863






1 Functional Relationships(s)
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1 Fukui calculations along with MEP plot predict the electrophilic nature of the silver cluster in the presence of pyrene, with NBO analysis revealing that the adsorption causes charge redistribution from the first three rings of pyrene towards the fourth ring, from where the 2p orbitals of carbon interact with the valence 5s orbitals of the cluster. pyrene neurolysin Homo sapiens