Abstract:Functionalized diamondoids show great potential as building blocks in view of their optoelectronic, catalytic, and therapeutic applications. In this work, we report the effect of functionalization on the electronic and absorption properties of the first two lower diamondoids, adamantane and diamantane, respectively. We performed quantum mechanical calculations within the framework of density functional theory (DFT) and timedependent (TD-DFT) theory for the mono-, di-, and tetra-substituted smaller diamondoids.… Show more
The radical cations of diamondoids are important intermediates in their functionalization reactions and are also candidates as carriers for astronomical absorption and emission features. Although neutral diamondoids have been studied...
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