Intra-Molecular Electrical Field Regulated Nonlinear Catalyst Charge Transfer in the Organic Conjugated Molecular System

The application of organic conjugated molecular systems to photocatalysis is based on the charge transition with different electronegative substituents and the electron–hole separation behavior of charge transfer under light excitation. In this work, the relationship between the intra-molecular elec...

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Autores principales:	Quanjiang Li, Shenghui Chen, Li Wang, Yanli Liu, Di He, Meishan Wang, Jingang Wang
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	intra-molecular electrical field second-order nonlinear optical conjugated molecular system sum-of-state electrostatic potential multipole field Chemical technology TP1-1185 Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/a819752daa894d81823d5f5dc5f637ac
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spelling	oai:doaj.org-article:a819752daa894d81823d5f5dc5f637ac2021-11-25T17:06:29ZIntra-Molecular Electrical Field Regulated Nonlinear Catalyst Charge Transfer in the Organic Conjugated Molecular System10.3390/catal111113752073-4344https://doaj.org/article/a819752daa894d81823d5f5dc5f637ac2021-11-01T00:00:00Zhttps://www.mdpi.com/2073-4344/11/11/1375https://doaj.org/toc/2073-4344The application of organic conjugated molecular systems to photocatalysis is based on the charge transition with different electronegative substituents and the electron–hole separation behavior of charge transfer under light excitation. In this work, the relationship between the intra-molecular electrical field and molecular second-order nonlinear optical properties is investigated theoretically by the sum-of-states (SOS) method. We use substituents with different electron affinity energy to construct internal electric fields with different properties in similar conjugated systems. The studies of these systems reveal the intra-molecular electric field strength and mode regulation of nonlinear optical coefficients and explain its physical mechanism. The intra-molecular charge recombination caused by the electrostatic potential multipole field of different substituents changes the transition behavior of one-photon, resulting in the enhancement of nonlinear optical properties (second-harmonic generation and sum-frequency coefficient) greater than 10<sup>4</sup>.Quanjiang LiShenghui ChenLi WangYanli LiuDi HeMeishan WangJingang WangMDPI AGarticleintra-molecular electrical fieldsecond-order nonlinear opticalconjugated molecular systemsum-of-stateelectrostatic potential multipole fieldChemical technologyTP1-1185ChemistryQD1-999ENCatalysts, Vol 11, Iss 1375, p 1375 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	intra-molecular electrical field second-order nonlinear optical conjugated molecular system sum-of-state electrostatic potential multipole field Chemical technology TP1-1185 Chemistry QD1-999
spellingShingle	intra-molecular electrical field second-order nonlinear optical conjugated molecular system sum-of-state electrostatic potential multipole field Chemical technology TP1-1185 Chemistry QD1-999 Quanjiang Li Shenghui Chen Li Wang Yanli Liu Di He Meishan Wang Jingang Wang Intra-Molecular Electrical Field Regulated Nonlinear Catalyst Charge Transfer in the Organic Conjugated Molecular System
description	The application of organic conjugated molecular systems to photocatalysis is based on the charge transition with different electronegative substituents and the electron–hole separation behavior of charge transfer under light excitation. In this work, the relationship between the intra-molecular electrical field and molecular second-order nonlinear optical properties is investigated theoretically by the sum-of-states (SOS) method. We use substituents with different electron affinity energy to construct internal electric fields with different properties in similar conjugated systems. The studies of these systems reveal the intra-molecular electric field strength and mode regulation of nonlinear optical coefficients and explain its physical mechanism. The intra-molecular charge recombination caused by the electrostatic potential multipole field of different substituents changes the transition behavior of one-photon, resulting in the enhancement of nonlinear optical properties (second-harmonic generation and sum-frequency coefficient) greater than 10<sup>4</sup>.
format	article
author	Quanjiang Li Shenghui Chen Li Wang Yanli Liu Di He Meishan Wang Jingang Wang
author_facet	Quanjiang Li Shenghui Chen Li Wang Yanli Liu Di He Meishan Wang Jingang Wang
author_sort	Quanjiang Li
title	Intra-Molecular Electrical Field Regulated Nonlinear Catalyst Charge Transfer in the Organic Conjugated Molecular System
title_short	Intra-Molecular Electrical Field Regulated Nonlinear Catalyst Charge Transfer in the Organic Conjugated Molecular System
title_full	Intra-Molecular Electrical Field Regulated Nonlinear Catalyst Charge Transfer in the Organic Conjugated Molecular System
title_fullStr	Intra-Molecular Electrical Field Regulated Nonlinear Catalyst Charge Transfer in the Organic Conjugated Molecular System
title_full_unstemmed	Intra-Molecular Electrical Field Regulated Nonlinear Catalyst Charge Transfer in the Organic Conjugated Molecular System
title_sort	intra-molecular electrical field regulated nonlinear catalyst charge transfer in the organic conjugated molecular system
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/a819752daa894d81823d5f5dc5f637ac
work_keys_str_mv	AT quanjiangli intramolecularelectricalfieldregulatednonlinearcatalystchargetransferintheorganicconjugatedmolecularsystem AT shenghuichen intramolecularelectricalfieldregulatednonlinearcatalystchargetransferintheorganicconjugatedmolecularsystem AT liwang intramolecularelectricalfieldregulatednonlinearcatalystchargetransferintheorganicconjugatedmolecularsystem AT yanliliu intramolecularelectricalfieldregulatednonlinearcatalystchargetransferintheorganicconjugatedmolecularsystem AT dihe intramolecularelectricalfieldregulatednonlinearcatalystchargetransferintheorganicconjugatedmolecularsystem AT meishanwang intramolecularelectricalfieldregulatednonlinearcatalystchargetransferintheorganicconjugatedmolecularsystem AT jingangwang intramolecularelectricalfieldregulatednonlinearcatalystchargetransferintheorganicconjugatedmolecularsystem
_version_	1718412732260155392

Intra-Molecular Electrical Field Regulated Nonlinear Catalyst Charge Transfer in the Organic Conjugated Molecular System

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