V-Shaped Methylpyrimidinium Chromophores for Nonlinear Optics

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F21%3A39917643" target="_blank" >RIV/00216275:25310/21:39917643 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1002/cplu.202100081" target="_blank" >https://doi.org/10.1002/cplu.202100081</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/cplu.202100081" target="_blank" >10.1002/cplu.202100081</a>

Jazyk výsledku

angličtina

Název v původním jazyce

V-Shaped Methylpyrimidinium Chromophores for Nonlinear Optics

Popis výsledku v původním jazyce

A series of four V-shaped methylpyrimidinium salts bearing diphenylamino-electron-donating groups appended at various pyrimidine positions were designed. These chromophores were obtained by regioselective N(1) monomethylation by methyl methanesulfonate of the pyrimidine core. Linear optical properties were studied experimentally and electronic properties were further completed by (TD)-DFT calculations. The second-order nonlinear optical (NLO) properties were also studied using electric field induced second harmonic generation (EFISH) method in chloroform, and all pyrimidinium salts exhibited mu beta(0)&gt;1000x10(-48) esu. The 2,4-disubstituted pyrimidinium core is preferred over 4,6-disubstitution as it enhances the NLO response and increases the dipole moment. (E,E)-2,4-Bis[4-(diphenylamino)styryl]-1-methylpyrimidin-1-ium methanesulfonate appears to be the best NLO-phore in chloroform in the series (mu beta(0)=2500x10(-48) esu) and a figure of merit mu beta(0)/MW=3.4 10(-48) esu mol g(-1).

Název v anglickém jazyce

V-Shaped Methylpyrimidinium Chromophores for Nonlinear Optics

Popis výsledku anglicky

A series of four V-shaped methylpyrimidinium salts bearing diphenylamino-electron-donating groups appended at various pyrimidine positions were designed. These chromophores were obtained by regioselective N(1) monomethylation by methyl methanesulfonate of the pyrimidine core. Linear optical properties were studied experimentally and electronic properties were further completed by (TD)-DFT calculations. The second-order nonlinear optical (NLO) properties were also studied using electric field induced second harmonic generation (EFISH) method in chloroform, and all pyrimidinium salts exhibited mu beta(0)&gt;1000x10(-48) esu. The 2,4-disubstituted pyrimidinium core is preferred over 4,6-disubstitution as it enhances the NLO response and increases the dipole moment. (E,E)-2,4-Bis[4-(diphenylamino)styryl]-1-methylpyrimidin-1-ium methanesulfonate appears to be the best NLO-phore in chloroform in the series (mu beta(0)=2500x10(-48) esu) and a figure of merit mu beta(0)/MW=3.4 10(-48) esu mol g(-1).

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10401 - Organic chemistry

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

ChemPlusChem

ISSN

2192-6506

e-ISSN

—

Svazek periodika

86

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

5

Strana od-do

"758–762"

Kód UT WoS článku

000664250900010

EID výsledku v databázi Scopus

2-s2.0-85105769197