Nonlinear optical response of α -terpinolene and β -phellandrene chromophores: An octupolar gas-to-solvent enhancement able to retain light conduction

Autores
dos Santos, Neidy S. S.; Fonseca, Sávio; Moura, André; da Cunha, Antonio R.; Provasi, Patricio Federico; Andrade Filho, Tarciso; Gester, Rodrigo
Año de publicación
2023
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The search for new materials with improved nonlinear optical (NLO) response is a field of growing interest in materials science. Typically, the dipole ΦJ=1 contributions exceed the octupolar ΦJ=3 ones and dominate the optical behavior. However, the latter is essential for NLO device engineering. Under this scenario, this work investigates the electronic-optical properties of the α-terpinolene and β-phellandrene molecules within the Hyper-Rayleigh scattering formalism (HRS). It includes solvent contributions using a sequential Monte Carlo/Quantum Mechanics procedure. According to Density Functional Theory analysis, molecular solvatochromism acts differently for the two chromophores. While α-terpinolene undergoes a hypsochromic effect, the β-phellandrene molecule shows moderate bathochromism, both with a strong absorption band in the ultraviolet region (λmax<240nm), making them attractive for potential UV filters. Regarding the NLO response, both compounds present similar values for the first frequency-dependent hyperpolarizability (βHRS) with values that vary from 62.46 to 138.73 au in aqueous environment, superating urea (β=42.82 au), a standard optical material. Furthermore, while one of these chromophores is best described by dipole contributions (ΦJ=1≈68%), the other is dominated by the octupolar term (ΦJ=3≈60%) even when the solvent moderates it. These characteristics allow the building of optical switches without losing the strength of the NLO response. In addition, the polarization of the solute due to the solvent conveniently reduces the refractive index (n), providing light conduction applications. Therefore, these chromophores can be used to promote a decoupling between dipolar and octupolar contributions in NLO.
Fil: dos Santos, Neidy S. S.. Universidade Federal do Pará; Brasil
Fil: Fonseca, Sávio. Universidade Federal do Pará; Brasil
Fil: Moura, André. Universidade Federal do Pará; Brasil
Fil: da Cunha, Antonio R.. Universidade Federal do Maranhao; Brasil
Fil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
Fil: Andrade Filho, Tarciso. Universidade Federal do Pará; Brasil
Fil: Gester, Rodrigo. Universidade de Sao Paulo; Brasil
Materia
DFT METHODS
MONTE CARLO SIMULATIONS
NONLINEAR OPTICS
SOLVENT EFFECTS
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/215091
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/215091
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Nonlinear optical response of α -terpinolene and β -phellandrene chromophores: An octupolar gas-to-solvent enhancement able to retain light conductiondos Santos, Neidy S. S.Fonseca, SávioMoura, Andréda Cunha, Antonio R.Provasi, Patricio FedericoAndrade Filho, TarcisoGester, RodrigoDFT METHODSMONTE CARLO SIMULATIONSNONLINEAR OPTICSSOLVENT EFFECTShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The search for new materials with improved nonlinear optical (NLO) response is a field of growing interest in materials science. Typically, the dipole ΦJ=1 contributions exceed the octupolar ΦJ=3 ones and dominate the optical behavior. However, the latter is essential for NLO device engineering. Under this scenario, this work investigates the electronic-optical properties of the α-terpinolene and β-phellandrene molecules within the Hyper-Rayleigh scattering formalism (HRS). It includes solvent contributions using a sequential Monte Carlo/Quantum Mechanics procedure. According to Density Functional Theory analysis, molecular solvatochromism acts differently for the two chromophores. While α-terpinolene undergoes a hypsochromic effect, the β-phellandrene molecule shows moderate bathochromism, both with a strong absorption band in the ultraviolet region (λmax<240nm), making them attractive for potential UV filters. Regarding the NLO response, both compounds present similar values for the first frequency-dependent hyperpolarizability (βHRS) with values that vary from 62.46 to 138.73 au in aqueous environment, superating urea (β=42.82 au), a standard optical material. Furthermore, while one of these chromophores is best described by dipole contributions (ΦJ=1≈68%), the other is dominated by the octupolar term (ΦJ=3≈60%) even when the solvent moderates it. These characteristics allow the building of optical switches without losing the strength of the NLO response. In addition, the polarization of the solute due to the solvent conveniently reduces the refractive index (n), providing light conduction applications. Therefore, these chromophores can be used to promote a decoupling between dipolar and octupolar contributions in NLO.Fil: dos Santos, Neidy S. S.. Universidade Federal do Pará; BrasilFil: Fonseca, Sávio. Universidade Federal do Pará; BrasilFil: Moura, André. Universidade Federal do Pará; BrasilFil: da Cunha, Antonio R.. Universidade Federal do Maranhao; BrasilFil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; ArgentinaFil: Andrade Filho, Tarciso. Universidade Federal do Pará; BrasilFil: Gester, Rodrigo. Universidade de Sao Paulo; BrasilElsevier Gmbh2023-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/215091dos Santos, Neidy S. S.; Fonseca, Sávio; Moura, André; da Cunha, Antonio R.; Provasi, Patricio Federico; et al.; Nonlinear optical response of α -terpinolene and β -phellandrene chromophores: An octupolar gas-to-solvent enhancement able to retain light conduction; Elsevier Gmbh; Optik; 291; 7-2023; 1-130030-4026CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S0030402623006964info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijleo.2023.171199info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:13:32Zoai:ri.conicet.gov.ar:11336/215091instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 11:13:32.641CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Nonlinear optical response of α -terpinolene and β -phellandrene chromophores: An octupolar gas-to-solvent enhancement able to retain light conduction
title Nonlinear optical response of α -terpinolene and β -phellandrene chromophores: An octupolar gas-to-solvent enhancement able to retain light conduction
spellingShingle Nonlinear optical response of α -terpinolene and β -phellandrene chromophores: An octupolar gas-to-solvent enhancement able to retain light conduction
dos Santos, Neidy S. S.
DFT METHODS
MONTE CARLO SIMULATIONS
NONLINEAR OPTICS
SOLVENT EFFECTS
title_short Nonlinear optical response of α -terpinolene and β -phellandrene chromophores: An octupolar gas-to-solvent enhancement able to retain light conduction
title_full Nonlinear optical response of α -terpinolene and β -phellandrene chromophores: An octupolar gas-to-solvent enhancement able to retain light conduction
title_fullStr Nonlinear optical response of α -terpinolene and β -phellandrene chromophores: An octupolar gas-to-solvent enhancement able to retain light conduction
title_full_unstemmed Nonlinear optical response of α -terpinolene and β -phellandrene chromophores: An octupolar gas-to-solvent enhancement able to retain light conduction
title_sort Nonlinear optical response of α -terpinolene and β -phellandrene chromophores: An octupolar gas-to-solvent enhancement able to retain light conduction
dc.creator.none.fl_str_mv dos Santos, Neidy S. S.
Fonseca, Sávio
Moura, André
da Cunha, Antonio R.
Provasi, Patricio Federico
Andrade Filho, Tarciso
Gester, Rodrigo
author dos Santos, Neidy S. S.
author_facet dos Santos, Neidy S. S.
Fonseca, Sávio
Moura, André
da Cunha, Antonio R.
Provasi, Patricio Federico
Andrade Filho, Tarciso
Gester, Rodrigo
author_role author
author2 Fonseca, Sávio
Moura, André
da Cunha, Antonio R.
Provasi, Patricio Federico
Andrade Filho, Tarciso
Gester, Rodrigo
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv DFT METHODS
MONTE CARLO SIMULATIONS
NONLINEAR OPTICS
SOLVENT EFFECTS
topic DFT METHODS
MONTE CARLO SIMULATIONS
NONLINEAR OPTICS
SOLVENT EFFECTS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The search for new materials with improved nonlinear optical (NLO) response is a field of growing interest in materials science. Typically, the dipole ΦJ=1 contributions exceed the octupolar ΦJ=3 ones and dominate the optical behavior. However, the latter is essential for NLO device engineering. Under this scenario, this work investigates the electronic-optical properties of the α-terpinolene and β-phellandrene molecules within the Hyper-Rayleigh scattering formalism (HRS). It includes solvent contributions using a sequential Monte Carlo/Quantum Mechanics procedure. According to Density Functional Theory analysis, molecular solvatochromism acts differently for the two chromophores. While α-terpinolene undergoes a hypsochromic effect, the β-phellandrene molecule shows moderate bathochromism, both with a strong absorption band in the ultraviolet region (λmax<240nm), making them attractive for potential UV filters. Regarding the NLO response, both compounds present similar values for the first frequency-dependent hyperpolarizability (βHRS) with values that vary from 62.46 to 138.73 au in aqueous environment, superating urea (β=42.82 au), a standard optical material. Furthermore, while one of these chromophores is best described by dipole contributions (ΦJ=1≈68%), the other is dominated by the octupolar term (ΦJ=3≈60%) even when the solvent moderates it. These characteristics allow the building of optical switches without losing the strength of the NLO response. In addition, the polarization of the solute due to the solvent conveniently reduces the refractive index (n), providing light conduction applications. Therefore, these chromophores can be used to promote a decoupling between dipolar and octupolar contributions in NLO.
Fil: dos Santos, Neidy S. S.. Universidade Federal do Pará; Brasil
Fil: Fonseca, Sávio. Universidade Federal do Pará; Brasil
Fil: Moura, André. Universidade Federal do Pará; Brasil
Fil: da Cunha, Antonio R.. Universidade Federal do Maranhao; Brasil
Fil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
Fil: Andrade Filho, Tarciso. Universidade Federal do Pará; Brasil
Fil: Gester, Rodrigo. Universidade de Sao Paulo; Brasil
description The search for new materials with improved nonlinear optical (NLO) response is a field of growing interest in materials science. Typically, the dipole ΦJ=1 contributions exceed the octupolar ΦJ=3 ones and dominate the optical behavior. However, the latter is essential for NLO device engineering. Under this scenario, this work investigates the electronic-optical properties of the α-terpinolene and β-phellandrene molecules within the Hyper-Rayleigh scattering formalism (HRS). It includes solvent contributions using a sequential Monte Carlo/Quantum Mechanics procedure. According to Density Functional Theory analysis, molecular solvatochromism acts differently for the two chromophores. While α-terpinolene undergoes a hypsochromic effect, the β-phellandrene molecule shows moderate bathochromism, both with a strong absorption band in the ultraviolet region (λmax<240nm), making them attractive for potential UV filters. Regarding the NLO response, both compounds present similar values for the first frequency-dependent hyperpolarizability (βHRS) with values that vary from 62.46 to 138.73 au in aqueous environment, superating urea (β=42.82 au), a standard optical material. Furthermore, while one of these chromophores is best described by dipole contributions (ΦJ=1≈68%), the other is dominated by the octupolar term (ΦJ=3≈60%) even when the solvent moderates it. These characteristics allow the building of optical switches without losing the strength of the NLO response. In addition, the polarization of the solute due to the solvent conveniently reduces the refractive index (n), providing light conduction applications. Therefore, these chromophores can be used to promote a decoupling between dipolar and octupolar contributions in NLO.
publishDate 2023
dc.date.none.fl_str_mv 2023-07
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/215091
dos Santos, Neidy S. S.; Fonseca, Sávio; Moura, André; da Cunha, Antonio R.; Provasi, Patricio Federico; et al.; Nonlinear optical response of α -terpinolene and β -phellandrene chromophores: An octupolar gas-to-solvent enhancement able to retain light conduction; Elsevier Gmbh; Optik; 291; 7-2023; 1-13
0030-4026
CONICET Digital
CONICET
url http://hdl.handle.net/11336/215091
identifier_str_mv dos Santos, Neidy S. S.; Fonseca, Sávio; Moura, André; da Cunha, Antonio R.; Provasi, Patricio Federico; et al.; Nonlinear optical response of α -terpinolene and β -phellandrene chromophores: An octupolar gas-to-solvent enhancement able to retain light conduction; Elsevier Gmbh; Optik; 291; 7-2023; 1-13
0030-4026
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S0030402623006964
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijleo.2023.171199
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Gmbh
publisher.none.fl_str_mv Elsevier Gmbh
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.982451

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