Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 18, Issue 30, Pages 20189-20198Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp01559j
Keywords
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Funding
- National Science Foundation [CHE-1465138]
- MARC Undergraduate Student Training in Research grant [NIH 2T34 GM087239]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1465138] Funding Source: National Science Foundation
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The photophysical behavior of pyrrolocytosine (PC), a fluorescent base analogue of cytosine, has been investigated using theoretical approaches. The similarities between the PC and cytosine structures allow PC to maintain the pseudo-Watson-Crick base-pairing arrangement with guanine. Cytosine, similar to the other natural nucleobases, is practically non-fluorescent, because of ultrafast radiationless decay occurring through conical intersections. PC displays a much higher fluorescence quantum yield than cytosine, making it an effective fluorescent marker to study the structure, function, and dynamics of DNA/RNA complexes. Similar to 2-aminopurine, a constitutional isomer of adenine that base-pairs with thymine, PC's fluorescence is quenched when it is incorporated into a dinucleotide or a trinucleotide. In this work we examine the photophysical properties of isolated PC, microhydrated PC, as well as, complexes where PC is either base-stacked or hydrogen-bonded with guanine. Our results indicate that hydration affects the radiationless decay pathways in PC by destabilizing conical intersections. The calculations of dimers and trimers show that the radiative decay is affected by pi stacking, while the presence of charge transfer states between PC and guanine may contribute to radiationless decay.
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