Origin of the unusual ultraviolet absorption of Arsenicin A

Sundaram Arulmozhiraja, Michelle L. Coote, Di Lu, Geoffrey Salem, S. Bruce Wild

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


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 interaction (SAC-CI) theory. The theoretical investigations reveal that the absorption is facilitated by through-space and through-bond interactions, between the lone pairs on the arsenic and oxygen atoms and the α-bonding framework of the molecule, that destabilize occupied and stabilize unoccupied molecular orbitals.

Original languageEnglish
Pages (from-to)4530-4534
Number of pages5
JournalJournal of Physical Chemistry A
Issue number17
Publication statusPublished - 5 May 2011
Externally publishedYes


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