Probing kinetic and thermodynamic parameters as well as solvent and substituent effects on spectroscopic probes of 2-amino-1,4-naphthoquinone derivatives

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F16%3A50013709" target="_blank" >RIV/62690094:18450/16:50013709 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1016/j.comptc.2016.09.028" target="_blank" >http://dx.doi.org/10.1016/j.comptc.2016.09.028</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.comptc.2016.09.028" target="_blank" >10.1016/j.comptc.2016.09.028</a>

Result language

angličtina

Original language name

Probing kinetic and thermodynamic parameters as well as solvent and substituent effects on spectroscopic probes of 2-amino-1,4-naphthoquinone derivatives

Original language description

In the world, many diseases, such as cancer, require rapid diagnosis. Currently, it is well known that fluorescent spectroscopy is one of the most promising methodologies to this end, because it is less invasive, rapid and quite sensitive. In this perspective, naphthoquinone derivatives have demonstrated applications as fluorescent probes. Despite great importance of substituents effects on the fluorescence mechanism, such as the ESIPT process, few detailed computational works on this subject have appeared. Our current findings showed that the ESIPT process is a preferential fluorescence mechanism in a great number of molecules. The compounds showed color emission ranging from red to green and blue to violet. Furthermore, PCA techniques have been employed for rationalizing the energy gaps of the fluorescence process of 36 naphthoquinone (ANQ) derivatives. The PCA referent emission energy showed bath-ochromic effects when electron donor groups were at position R-3 or R-5 and hypsochromic effects when withdrawing groups were in the same position. Our findings point out that substituents with higher electron density promote wavelength red-shifting. In fact, the substituent effects provide an understanding about behavior of the ESIPT process in ANQ derivatives, and how kinetic and thermodynamic&quot; parameters can be influenced. These conclusions can help in understanding emission and absorption energies as well as the solvent and substituent influence on the spectroscopic parameters.

Czech name

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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

10608 - Biochemistry and molecular biology

Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2016

Confidentiality

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

Name of the periodical

Computational and theoretical chemistry

ISSN

2210-271X

e-ISSN

—

Volume of the periodical

1096

Issue of the periodical within the volume

Complete

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

10

Pages from-to

17-26

UT code for WoS article

000386862500003

EID of the result in the Scopus database

2-s2.0-84989209081