Theorical calculations on nonlinear optical properties of choline chloride-urea deep eutectic solvent

被引：0

作者：

Ferreira, E. ^{[1
]}

Castellanos-Aguila, J. E. ^{[2
]}

Vazquez, A. ^{[3
,4
]}

Trejo-Duran, M. ^{[1
]}

机构：

[1] Univ Guanajuato, DEM DICIS, Yuriria, Gto, Mexico

[2] Univ Guanajuato, Elect DICIS, Comunidad Palo Blanco S-N, Salamanca 36885, Gto, Mexico

[3] Univ Autonoma Nuevo Leon, Fac Ciencias Quim, Av Univ S-N, San Nicolas De Los Garza 66455, Nuevo Leon, Mexico

[4] Univ Autonoma Nuevo Leon, Fac Ciencias Quim, Ctr Invest Biotecnol & Nanotecnol, Parque Invest & Innovac Tecnol, Apodaca 66629, Nuevo Leon, Mexico

来源：

NONLINEAR OPTICS AND APPLICATIONS XII | 2021年 / 11770卷

关键词：

second order hyperpolarizabilities; deep eutectic solvent; theorical calculations; NONCOVALENT INTERACTIONS; ELECTRONIC-STRUCTURE; DENSITY FUNCTIONALS; EXCITED-STATES; DFT/TD-DFT; THERMOCHEMISTRY; DYES;

D O I：

10.1117/12.2592264

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

In the present work, we show the results of theoretical calculations of nonlinear optical properties of choline chloride - urea deep eutectic solvent mixture. Deep eutectic solvents are a novel kind of solvents with similar properties to classic ionic liquids but with advantages like been easy to prepare and biodegradable. We had obtained the most stable structure using DFT optimization with M06-2X/6-311G(d,p). Then their static and dynamic (at 477 nm) first and second order hyperpolarizabilities were obtained. These results were used to estimate the third order nonlinear susceptibility showing that this solvent is promising for nonlinear optics-related application.

引用

页数：7

共 24 条

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