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Theoretical study of the effect of resonance on π–π stacked firefly oxyluciferin dimers

✍ Scribed by Pinto da Silva, Luís; S. Miranda, Margarida; C.G. Esteves da Silva, Joaquim


Book ID
122112346
Publisher
Elsevier Science
Year
2014
Tongue
English
Weight
496 KB
Volume
278
Category
Article
ISSN
1010-6030

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## Abstract Herein, we report a high‐level theoretical study (SCS‐RI‐MP2(full)/aug‐cc‐pVTZ) examining the stacking affinity of 1,3,5‐triethynylbenzene. The stacking properties of this compound are compared to those of benzene and 1,3,5‐trifluorobenzene. The results indicate that the ethynyl substit