Computer simulation applied to structural analysis and experimental applications of natural deep eutectic solvents
Autor(a) principal: | |
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Data de Publicação: | 2021 |
Outros Autores: | , , , , |
Tipo de documento: | Capítulo de livro |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1016/B978-0-12-819879-7.00043-X http://hdl.handle.net/11449/245882 |
Resumo: | Modern chemistry has the objective of reducing environmental impacts and the costs of chemical processes. The search for the most viable theoretical methodologies to better understand the process itself is related to this objective. One of the major challenges for the chemical industry is the replacement or elimination of toxic conventional solvents. This chapter focuses on the roles of computational chemistry in the investigation of alternative solvents and predictions of their properties. In particular, it considers a new class of alternative solvents known as the deep eutectic solvent (DES), and their subclass of natural deep eutectic solvents (NADES), which are perceived as promising green solvents suitable to replace toxic ones. Their potential uses are wide-ranging (e.g., in the extraction of fragrances and drugs from natural sources, in the preparation of dyes, agrochemicals and cosmetics, in synthesis processes, and in enzymatically controlled reactions). Their physical properties and selectivity depend on the kind of interactions among the molecules of the eutectic mixture and/or with the target molecules. Computational studies constitute a powerful tool in the search for a better understanding of the correlation between the molecular structure and the chemical and physical properties of these materials, thus helping in the design and prevision of the stability and properties of new NADES before their experimental preparation, reducing both time and costs. After a detailed description of the history, properties, and potentialities of NADES, this chapter presents a computational study of a glucose-proline NADES, to better highlight the roles of computational research for the design of new NADES with green properties. |
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Computer simulation applied to structural analysis and experimental applications of natural deep eutectic solventsAtoms-in-molecules (AIM) methodDensity functional theoryEutectic mixturesGlucose-proline interaction energyGlucose-proline NADESGreen extraction mediaGreen solventsIntermolecular hydrogen bondsNatural deep eutectic solvents (NADES)Non-covalent interaction (NIC) analysisModern chemistry has the objective of reducing environmental impacts and the costs of chemical processes. The search for the most viable theoretical methodologies to better understand the process itself is related to this objective. One of the major challenges for the chemical industry is the replacement or elimination of toxic conventional solvents. This chapter focuses on the roles of computational chemistry in the investigation of alternative solvents and predictions of their properties. In particular, it considers a new class of alternative solvents known as the deep eutectic solvent (DES), and their subclass of natural deep eutectic solvents (NADES), which are perceived as promising green solvents suitable to replace toxic ones. Their potential uses are wide-ranging (e.g., in the extraction of fragrances and drugs from natural sources, in the preparation of dyes, agrochemicals and cosmetics, in synthesis processes, and in enzymatically controlled reactions). Their physical properties and selectivity depend on the kind of interactions among the molecules of the eutectic mixture and/or with the target molecules. Computational studies constitute a powerful tool in the search for a better understanding of the correlation between the molecular structure and the chemical and physical properties of these materials, thus helping in the design and prevision of the stability and properties of new NADES before their experimental preparation, reducing both time and costs. After a detailed description of the history, properties, and potentialities of NADES, this chapter presents a computational study of a glucose-proline NADES, to better highlight the roles of computational research for the design of new NADES with green properties.UNESP—São Paulo State University Chemistry Graduate Program Institute of Chemistry, São PauloUNESP—São Paulo State University Chemistry Department School of Sciences, São PauloUNESP—São Paulo State University Molecular and Simulation Group Mathematics Department School of Sciences, São PauloUNICAMP—Campinas State University Physics and Chemistry Department Institute of Chemistry, São PauloUNESP—São Paulo State University Chemistry Graduate Program Institute of Chemistry, São PauloUNESP—São Paulo State University Chemistry Department School of Sciences, São PauloUNESP—São Paulo State University Molecular and Simulation Group Mathematics Department School of Sciences, São PauloUniversidade Estadual Paulista (UNESP)Universidade Estadual de Campinas (UNICAMP)Souza, Otávio Aguiar [UNESP]Rinaldo, Daniel [UNESP]Porto, Caio M.Sambrano, Júlio R. [UNESP]Morgon, Nelson H.de Souza, Aguinaldo R. [UNESP]2023-07-29T12:25:46Z2023-07-29T12:25:46Z2021-01-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/bookPart281-297http://dx.doi.org/10.1016/B978-0-12-819879-7.00043-XGreen Chemistry and Computational Chemistry: Shared Lessons in Sustainability, p. 281-297.http://hdl.handle.net/11449/24588210.1016/B978-0-12-819879-7.00043-X2-s2.0-85133225750Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengGreen Chemistry and Computational Chemistry: Shared Lessons in Sustainabilityinfo:eu-repo/semantics/openAccess2023-07-29T12:25:46Zoai:repositorio.unesp.br:11449/245882Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T13:53:00.169352Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Computer simulation applied to structural analysis and experimental applications of natural deep eutectic solvents |
title |
Computer simulation applied to structural analysis and experimental applications of natural deep eutectic solvents |
spellingShingle |
Computer simulation applied to structural analysis and experimental applications of natural deep eutectic solvents Souza, Otávio Aguiar [UNESP] Atoms-in-molecules (AIM) method Density functional theory Eutectic mixtures Glucose-proline interaction energy Glucose-proline NADES Green extraction media Green solvents Intermolecular hydrogen bonds Natural deep eutectic solvents (NADES) Non-covalent interaction (NIC) analysis |
title_short |
Computer simulation applied to structural analysis and experimental applications of natural deep eutectic solvents |
title_full |
Computer simulation applied to structural analysis and experimental applications of natural deep eutectic solvents |
title_fullStr |
Computer simulation applied to structural analysis and experimental applications of natural deep eutectic solvents |
title_full_unstemmed |
Computer simulation applied to structural analysis and experimental applications of natural deep eutectic solvents |
title_sort |
Computer simulation applied to structural analysis and experimental applications of natural deep eutectic solvents |
author |
Souza, Otávio Aguiar [UNESP] |
author_facet |
Souza, Otávio Aguiar [UNESP] Rinaldo, Daniel [UNESP] Porto, Caio M. Sambrano, Júlio R. [UNESP] Morgon, Nelson H. de Souza, Aguinaldo R. [UNESP] |
author_role |
author |
author2 |
Rinaldo, Daniel [UNESP] Porto, Caio M. Sambrano, Júlio R. [UNESP] Morgon, Nelson H. de Souza, Aguinaldo R. [UNESP] |
author2_role |
author author author author author |
dc.contributor.none.fl_str_mv |
Universidade Estadual Paulista (UNESP) Universidade Estadual de Campinas (UNICAMP) |
dc.contributor.author.fl_str_mv |
Souza, Otávio Aguiar [UNESP] Rinaldo, Daniel [UNESP] Porto, Caio M. Sambrano, Júlio R. [UNESP] Morgon, Nelson H. de Souza, Aguinaldo R. [UNESP] |
dc.subject.por.fl_str_mv |
Atoms-in-molecules (AIM) method Density functional theory Eutectic mixtures Glucose-proline interaction energy Glucose-proline NADES Green extraction media Green solvents Intermolecular hydrogen bonds Natural deep eutectic solvents (NADES) Non-covalent interaction (NIC) analysis |
topic |
Atoms-in-molecules (AIM) method Density functional theory Eutectic mixtures Glucose-proline interaction energy Glucose-proline NADES Green extraction media Green solvents Intermolecular hydrogen bonds Natural deep eutectic solvents (NADES) Non-covalent interaction (NIC) analysis |
description |
Modern chemistry has the objective of reducing environmental impacts and the costs of chemical processes. The search for the most viable theoretical methodologies to better understand the process itself is related to this objective. One of the major challenges for the chemical industry is the replacement or elimination of toxic conventional solvents. This chapter focuses on the roles of computational chemistry in the investigation of alternative solvents and predictions of their properties. In particular, it considers a new class of alternative solvents known as the deep eutectic solvent (DES), and their subclass of natural deep eutectic solvents (NADES), which are perceived as promising green solvents suitable to replace toxic ones. Their potential uses are wide-ranging (e.g., in the extraction of fragrances and drugs from natural sources, in the preparation of dyes, agrochemicals and cosmetics, in synthesis processes, and in enzymatically controlled reactions). Their physical properties and selectivity depend on the kind of interactions among the molecules of the eutectic mixture and/or with the target molecules. Computational studies constitute a powerful tool in the search for a better understanding of the correlation between the molecular structure and the chemical and physical properties of these materials, thus helping in the design and prevision of the stability and properties of new NADES before their experimental preparation, reducing both time and costs. After a detailed description of the history, properties, and potentialities of NADES, this chapter presents a computational study of a glucose-proline NADES, to better highlight the roles of computational research for the design of new NADES with green properties. |
publishDate |
2021 |
dc.date.none.fl_str_mv |
2021-01-01 2023-07-29T12:25:46Z 2023-07-29T12:25:46Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/bookPart |
format |
bookPart |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1016/B978-0-12-819879-7.00043-X Green Chemistry and Computational Chemistry: Shared Lessons in Sustainability, p. 281-297. http://hdl.handle.net/11449/245882 10.1016/B978-0-12-819879-7.00043-X 2-s2.0-85133225750 |
url |
http://dx.doi.org/10.1016/B978-0-12-819879-7.00043-X http://hdl.handle.net/11449/245882 |
identifier_str_mv |
Green Chemistry and Computational Chemistry: Shared Lessons in Sustainability, p. 281-297. 10.1016/B978-0-12-819879-7.00043-X 2-s2.0-85133225750 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Green Chemistry and Computational Chemistry: Shared Lessons in Sustainability |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
281-297 |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
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1808128286197284864 |