The structural, electronic and spectroscopic properties of 4FPBAPE molecule: Experimental and theoretical study

Tanış, Emine; Sas, E.B.; Kurban, Mustafa; Kurt, Mustafa

doi:10.1016/j.molstruc.2017.10.057

Cited by 14 publications

(9 citation statements)

References 50 publications

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“…Some values of the bond lengths reported by Tanış and co-workers [52] present a variation with respect to the values reported by X-ray diffraction [51] and those calculated in our work. For example, the bonds obtained by Tanış et al [52] C13-O3, B1-O1, B1-O2, and B1-C12 are elongated compared to the experimental bond lengths and those optimized by the PBE and B3lYP functionals (see Table 2).…”

Section: Abp Abp (This Work) Abpf (This Work) Bondcontrasting

confidence: 57%

“…The calculated electronic energy of the ABP conformer of the compound 4-(4,4,5,5-Tetramethyl-1,3,2-dioxoborolan-2-yl)benzaldehyde was −756.50 Ha. The difference in some structural parameters mentioned above (Table 2) exposes the energy differences reported by Tanış et al [52] and the one calculated in this work. The ABP conformer, is 0.03 Ha more stable than the A2 taken by Tanış et al [52], to determine the electronic and spectroscopic properties of the compound 4-(4,4,5,5-Tetramethyl-1,3,2-dioxoborolan-2-yl)benzaldehyde.…”

Section: Abp Abp (This Work) Abpf (This Work) Bondsupporting

confidence: 57%

“…Table 6 shows in detail the chemical shifts of the hydrogen atoms in the compounds ABP and ABPF, plus a comparison with data reported by Tanış et al [52], which are contrasted from the experimental data and those calculated by the PBE, LSDA, and B3LYP functionals, in compound ABP. From Table 6 and Figure 6, the difference of the theoretical shifts between compound ABPF and ABPF can be observed, where the changes are not so significant.…”

Section: Abp Abp (This Work) Abpf (This Work) Bondmentioning

confidence: 99%

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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,

Núñez,

Pérez

et al. 2024

IJMS

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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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Section: Abp Abp (This Work) Abpf (This Work) Bondcontrasting

confidence: 57%

Section: Abp Abp (This Work) Abpf (This Work) Bondsupporting

confidence: 57%

Section: Abp Abp (This Work) Abpf (This Work) Bondmentioning

confidence: 99%

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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,

Núñez,

Pérez

et al. 2024

IJMS

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“…As evident from the potential energy distribution analysis, these modes involve 96–99 % contribution, suggesting the purely stretching nature of these modes. Aromatic C‐H in‐plane bending vibrations of substituted benzene are generally observed at 1000–1300 cm −1 [29] . The C‐H in‐plane bending vibrational assignments for PYR are assigned at 1087, 1037, 1147 cm −1 .…”

Section: Resultsmentioning

confidence: 96%

“…Aromatic C-H inplane bending vibrations of substituted benzene are generally observed at 1000-1300 cm À 1 . [29] The C-H in-plane bending vibrational assignments for PYR are assigned at 1087, 1037, 1147 cm À 1 . ) of Pyriproxyfen.…”

Section: Cà H Vibrationsmentioning

confidence: 99%

Density Functional Theory, Spectroscopic and Receptor Binding Analysis of Pyriproxyfen – A Commercial Insect Growth Regulator

Kumari,

Devi,

Sharma

et al. 2023

ChemistrySelect

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In the present study, the spectroscopic investigation of pyriproxyfen (PYR) has been carried out using density functional theory and experimental methods. The FT‐IR, 1H and 13C NMR spectra of PYR were recorded, interpreted and compared with the theoretical spectra. The polarizability and hyperpolarizabilities are responsible for higher lipophilicity which leads to the acute aquatic toxicity of the PYR molecule. The UV‐Visible spectra of PYR exhibited the presence of π π* transition between the π‐orbitals of phenoxyphenyl and pyridyl ring. The standard entropy, heat capacity at constant volume and total energy have been computed to assess the toxicity of the compound. Molecular docking revealed the insecticidal potential of PYR owing to the presence of hydrogen bond interactions between PYR and mosquito juvenile hormone binding protein of aedes aegypti. The biophysical study predicts the possible DNA‐PYR interactions and carcinogenic properties of PYR molecule.

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A new synthesis of limonene copolymer: experimental and theoretical analysis

et al. 2018

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The structural, electronic and spectroscopic properties of 4FPBAPE molecule: Experimental and theoretical study

Cited by 14 publications

References 50 publications

Optoelectronic Response to the Fluor Ion Bond on 4-(4,4,5,5-Tetramethyl-1,3,2-dioxoborolan-2-yl)benzaldehyde

Optoelectronic Response to the Fluor Ion Bond on 4-(4,4,5,5-Tetramethyl-1,3,2-dioxoborolan-2-yl)benzaldehyde

Density Functional Theory, Spectroscopic and Receptor Binding Analysis of Pyriproxyfen – A Commercial Insect Growth Regulator

A new synthesis of limonene copolymer: experimental and theoretical analysis

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