Evidence map›Paper›PMID 36085333›Full record

ArticleJournal of molecular modeling2022

Non-radiative deactivation of excited cytosine: probing of different DFT functionals and basis sets in solvents with different polarity.

T D Cherneva, M M Todorova, R I Bakalska, E Horkel, V B Delchev

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Article in Journal of molecular modeling, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

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Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

0 citing papers in PubMed.

No citing paper in PubMed yet.

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

5 authors.

T D ChernevaFaculty of Chemistry, University of Plovdiv, Tzar Assen 24 Str, Plovdiv, Bulgaria.
M M TodorovaFaculty of Chemistry, University of Plovdiv, Tzar Assen 24 Str, Plovdiv, Bulgaria.
R I BakalskaFaculty of Chemistry, University of Plovdiv, Tzar Assen 24 Str, Plovdiv, Bulgaria.
E HorkelInst. Applied Synthetic Chemistry, TU Wien, Getreidemarkt 9, 1060, Vienna, Austria.
V B DelchevFaculty of Chemistry, University of Plovdiv, Tzar Assen 24 Str, Plovdiv, Bulgaria. vdelchev@uni-plovdiv.net.

Funding

Bulgarian National Science Fund KP-06-N59/7
6 · The paper itself

Abstract

The vertical excitation and emission energies of the cytosine oxo-amino form were calculated at the TD DFT level of theory with several functionals, basis sets, and solvents with different polarity (PCM). They were compared with the experimental UV absorption and fluorescence maxima, revealing that the minimal deviation of the vertical excitation energies from the of UV absorption maxima can be achieved when the hybrid functional B3LYP is applied within the calculations. Regular correlations like curves with saturation between the vertical excitation/emission energies and the dielectric constants were registered. The relaxation of the

Indexed as

CytosineDensity Functional TheoryFluorescenceSolventsCytosineSolventsAbsorption spectraDFT computationsEmission energiesExcited statesVertical excitation energies

Identifiers

PMID36085333

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.