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Optoelectronic Response to the Fluor Ion Bond on 4-(4,4,5,5-Tetramethyl-1,3,2-dioxoborolan-2-yl)benzaldehyde.
Guevara, Ulises J; Núñez, Jesús; Pérez, Laura M; Tiutiunnyk, Anton; Urdaneta, Neudo; Cisternas, Eduardo; Laroze, David.
Afiliação
  • Guevara UJ; Instituto de Alta Investigación, Universidad de Tarapacá, Arica 1000000, Chile.
  • Núñez J; Departamento de Biología, Universidad Politécnica Territorial del Oeste de Sucre "Clodosbaldo Russian", Cumaná 6101, Venezuela.
  • Pérez LM; Departamento de Ingeniería Industrial y de Sistemas, Universidad de Tarapacá, Arica 1000000, Chile.
  • Tiutiunnyk A; Departamento de Física, FACI, Universidad de Tarapacá, Arica 1000000, Chile.
  • Urdaneta N; Departamento de Química, Universidad Simón Bolívar (USB), Caracas 1020-A, Venezuela.
  • Cisternas E; Departamento de Ciencias Físicas, Universidad de La Frontera, Casilla 54-D, Temuco 4811230, Chile.
  • Laroze D; Instituto de Alta Investigación, Universidad de Tarapacá, Arica 1000000, Chile.
Int J Mol Sci ; 25(9)2024 May 03.
Article em En | MEDLINE | ID: mdl-38732218
ABSTRACT
Boronate esters are a class of compounds containing a boron atom bonded to two oxygen atoms in an ester group, often being used as precursors in the synthesis of other materials. The characterization of the structure and properties of esters is usually carried out by UV-visible, infrared, and nuclear magnetic resonance (NMR) spectroscopic techniques. With the aim to better understand our experimental data, in this article, the density functional theory (DFT) is used to analyze the UV-visible and infrared spectra, as well as the isotropic shielding and chemical shifts of the hydrogen atoms 1H, carbon 13C and boron 11B in the compound 4-(4,4,5,5-tetramethyl-1,3,2-dioxoborolan-2-yl)benzaldehyde. Furthermore, this study considers the change in its electronic and spectroscopic properties of this particular ester, when its boron atom is coordinated with a fluoride anion. The calculations were carried out using the LSDA and B3LYP functionals in Gaussian-16, and PBE in CASTEP. The results show that the B3LYP functional gives the best approximation to the experimental data. The formation of a coordinated covalent B-F bond highlights the remarkable sensitivity of the NMR chemical shifts of carbon, oxygen, and boron atoms and their surroundings. Furthermore, this bond also highlights the changes in the electron transitions bands n → π* and π → π* during the absorption and emission of a photon in the UV-vis, and in the stretching bands of the C=C bonds, and bending of BO2 in the infrared spectrum. This study not only contributes to the understanding of the properties of boronate esters but also provides important information on the interactions and responses optoelectronic of the compound when is bonded to a fluorine atom.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Benzaldeídos Idioma: En Revista: Int J Mol Sci Ano de publicação: 2024 Tipo de documento: Article País de afiliação: Chile País de publicação: Suíça
Texto completo
Adicionar na Minha BVS
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Benzaldeídos Idioma: En Revista: Int J Mol Sci Ano de publicação: 2024 Tipo de documento: Article País de afiliação: Chile País de publicação: Suíça