Estimation of electron absorption spectra and lifetime of the two lowest singlet excited states of pyrimidine nucleobases and their derivatives

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F22%3A10438871" target="_blank" >RIV/00216208:11320/22:10438871 - isvavai.cz</a>

Result on the web

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=tLpjZ58CEh" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=tLpjZ58CEh</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molstruc.2021.131863" target="_blank" >10.1016/j.molstruc.2021.131863</a>

Result language

angličtina

Original language name

Estimation of electron absorption spectra and lifetime of the two lowest singlet excited states of pyrimidine nucleobases and their derivatives

Original language description

Vertical absorption spectra of selected molecules (pyrimidine nucleobases and 5-azacytosin, 2-amino-1,3,5-triazine, 2,4-diamino-1,3,5-triazine, 2,4,6-triamino-1,3,5-triazine, and s-triazine) were performed using TD-DFT, post-HF, and semiempirical OM2/MNDO methods. From comparing a relatively large set of functionals from the different rungs of Jacob&apos;s DFT ladder, the important role of the exact exchange interaction is demonstrated. TD-DFT results with the omega B2GP-PLYP functional (and a few others) are comparable with the post-HF methods. An important finding is also a good accuracy of the semiempirical OM2 approximation, which is used for estimations of lifetimes of the excited states for the same set of molecules. The lifetimes&apos; determination is based on a stochastical treatment of a swarm of MD trajectories. The time-dependent Schrodinger equation is solved for the electronic degrees of freedom while the dynamics of nuclei is treated classically in each trajectory step applying Tully&apos;s fewest switch algorithm. The probability of individual states in time is determined and compared with both experimental and computational studies. Our results are in fair accord with available experiments. The nucleobases relatively quickly deactivate - all the relaxation times are below 0.5 ps (in very good accord with measured values). Much longer lifetimes (a few hundred ps) were obtained for other molecules: 5-azacytosin, 2,4-diamino-1,3,5-triazine, and 2,4,6-triamino-1,3,5-triazine. Also, in agreement with experimental data, 2-amino-1,3,5-triazine returns to the ground state on a nanosecond scale. (C) 2021 Elsevier B.V. All rights reserved.

Czech name

—

Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project

<a href="/en/project/GAP208%2F12%2F0622" target="_blank" >GAP208/12/0622: Interactions of organometallic antitumor compounds with nucleic acids and proteins: study of sequence and substrate selectivity</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2022

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

1872-8014

Volume of the periodical

1250

Issue of the periodical within the volume

2

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

13

Pages from-to

131863

UT code for WoS article

000744651100005

EID of the result in the Scopus database

2-s2.0-85120329190