Insights into the value of statistical models and relativistic effects for the investigation of halogenated derivatives of fluorescent probes

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F16%3A50004684" target="_blank" >RIV/62690094:18450/16:50004684 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1007/s00214-016-1862-4" target="_blank" >http://dx.doi.org/10.1007/s00214-016-1862-4</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s00214-016-1862-4" target="_blank" >10.1007/s00214-016-1862-4</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Insights into the value of statistical models and relativistic effects for the investigation of halogenated derivatives of fluorescent probes

Popis výsledku v původním jazyce

In recent years, diagnosis of diseases worldwide has been of much interest to the scientific community. Among these diagnosis methods, fluorescence spectroscopy has shown promise. Naphthoquinone and their halogenated derivatives have fluorescent properties and the presence of such substituents promote changes in the spectroscopic properties of the compounds. These properties can be studied by time dependent density functional theory methods. Relativistic effects such as spin–orbit coupling, the Hamiltonian relativistic and the basis set including relativistic corrections are essential for the accurate calculation of spectroscopic properties. For the selection of which of these factors are important for the halogenated derivatives naphthoquinone (F, Cl, Br and I) were employed in a factorial design of the 33 Type, known as a Box–Benhken design. It was observed that the DKH2 Hamiltonian and the basis set TVZ_DKH were significant for studying spectroscopic properties of these compounds. Using these parameters,the ESIPT process was investigated for halogenated compounds of naphthoquinone. It was observed that compounds containing Cl, Br and I do not have the ESIPT process, while a compound containing F showed the process having energy values, 4.69 eV for absorption energy,−1.58 eV for the proton transfer energy and 1.87 eV for the emission energy. We believe that the current study can assist in understanding the ESIPT behavior of ANQ derivatives and why the relativistic effects affect this process.

Název v anglickém jazyce

Insights into the value of statistical models and relativistic effects for the investigation of halogenated derivatives of fluorescent probes

Popis výsledku anglicky

In recent years, diagnosis of diseases worldwide has been of much interest to the scientific community. Among these diagnosis methods, fluorescence spectroscopy has shown promise. Naphthoquinone and their halogenated derivatives have fluorescent properties and the presence of such substituents promote changes in the spectroscopic properties of the compounds. These properties can be studied by time dependent density functional theory methods. Relativistic effects such as spin–orbit coupling, the Hamiltonian relativistic and the basis set including relativistic corrections are essential for the accurate calculation of spectroscopic properties. For the selection of which of these factors are important for the halogenated derivatives naphthoquinone (F, Cl, Br and I) were employed in a factorial design of the 33 Type, known as a Box–Benhken design. It was observed that the DKH2 Hamiltonian and the basis set TVZ_DKH were significant for studying spectroscopic properties of these compounds. Using these parameters,the ESIPT process was investigated for halogenated compounds of naphthoquinone. It was observed that compounds containing Cl, Br and I do not have the ESIPT process, while a compound containing F showed the process having energy values, 4.69 eV for absorption energy,−1.58 eV for the proton transfer energy and 1.87 eV for the emission energy. We believe that the current study can assist in understanding the ESIPT behavior of ANQ derivatives and why the relativistic effects affect this process.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

30108 - Toxicology

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název periodika

Theoretical chemistry accounts

ISSN

1432-881X

e-ISSN

—

Svazek periodika

135

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

1-9

Kód UT WoS článku

000374986800003

EID výsledku v databázi Scopus

2-s2.0-85008442886