Optical Properties of Single- and Double-Functionalized Small Diamondoids
| Autor: | Maria Fyta, Frank Uhlig, Bibek Adhikari, Chandra Shekar Sarap, Sheng Meng |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Photoluminescence
Adamantane 02 engineering and technology Electronic structure 010402 general chemistry 021001 nanoscience & nanotechnology Photochemistry Diamondoid 01 natural sciences 0104 chemical sciences chemistry.chemical_compound chemistry Molecule Surface modification Physical and Theoretical Chemistry 0210 nano-technology Diamantane Derivative (chemistry) |
| Zdroj: | The Journal of Physical Chemistry A. 122:3583-3593 |
| ISSN: | 1520-5215 1089-5639 |
| DOI: | 10.1021/acs.jpca.7b12519 |
| Popis: | The rational control of the electronic and optical properties of small functionalized diamond-like molecules, the diamondoids, is the focus of this work. Specifically, we investigate the single- and double- functionalization of the lower diamondoids, adamantane, diamantane, and triamantane with −NH2 and −SH groups and extend the study to N-heterocyclic carbene (NHC) functionalization. On the basis of electronic structure calculations, we predict a significant change in the optical properties of these functionalized diamondoids. Our computations reveal that −NH2 functionalized diamondoids show UV photoluminescence similar to ideal diamondoids while −SH substituted diamondoids hinder the UV photoluminescence due to the labile nature of the S–H bond in the first excited state. This study also unveils that the UV photoluminescence nature of −NH2 diamondoids is quenched upon additional functionalization with the −SH group. The double-functionalized derivative can, thus, serve as a sensitive probe for biomolecu... |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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