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Origin of the unusual ultraviolet absorption of arsenicin A

Arulmozhiraja, Sundaram; Coote, Michelle; Lu, Di; Salem, Geoffrey; Wild, Stanley (Bruce)


This paper presents a combined experimental and theoretical study of the electronic spectrum of the natural adamantane-type polyarsenical Arsenicin A. Experiments reveal that this molecule strongly absorbs UV light in the absence of an obvious chromophore. The observed absorbance is supported by the time-dependent density functional (TD-DFT) calculations with B3LYP, M06-L, and M06-2X functionals combined with the 6-311+G(3df,2pd) basis set, as well as by symmetry-adapted cluster/configuration...[Show more]

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp200956b


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