Jaiswal, Vishal K.; Segarra-Marti, Javier; Marazzi, Marco; Zvereva, Elena; Assfeld, Xavier; Monari, Antonio; Garavelli, Marco; Rivalta, Ivan published an article in 2020, the title of the article was First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases.Product Details of 65-71-4 And the article contains the following content:
An extensive theor. characterization of the singlet excited state manifold of the five canonical DNA/RNA nucleobases (thymine, cytosine, uracil, adenine and guanine) in gas-phase is carried out with time-dependent d. functional theory (TD-DFT) and restricted active space second-order perturbation theory (RASPT2) approaches. Both ground state and excited state absorptions are analyzed and compared between these different theor. approaches, assessing the performance of the hybrid B3LYP and CAM-B3LYP (long-range corrected) functionals with respect to the RASPT2 reference By comparing the TD-DFT estimates with our reference for high-lying excited states, we are able to narrow down specific energetic windows where TD-DFT may be safely employed to qual. reproduce the excited state absorption (ESA) signals registered in non-linear and time-resolved spectroscopy for monitoring photoinduced phenomena. Our results show a qual. agreement between the RASPT2 reference and the B3LYP computed ESAs of pyrimidines in the near-IR/Visible spectral probing window while for purines the agreement is limited to the near-IR ESAs, with generally larger discrepancies obtained with the CAM-B3LYP functional. This outcome paves the way for appropriate application of cost-effective TD-DFT approaches to simulate linear and non-linear spectroscopies of realistic multichromophoric DNA/RNA systems with biol. and nanotechnol. relevance. The experimental process involved the reaction of 5-Methylpyrimidine-2,4(1H,3H)-dione(cas: 65-71-4).Product Details of 65-71-4
The Article related to pyrimidine purine singlet excited state uv spectra, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Product Details of 65-71-4
Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia