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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/215091
Ver los metadatos del registro completo
id |
CONICETDig_672e71d963ab4b6a9bb98622f3b2c404 |
---|---|
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 Técnicas2025-09-29T09:44:42Zoai: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:34982025-09-29 09:44:42.66CONICET 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 |
_version_ |
1844613406922899456 |
score |
13.070432 |