Density functional theory calculations of 17O NMR chemical shifts for substituted trifluoromethyl aryl ketones

Chao, Ito; Chen, Ko‐Wen; Liu, Kwang‐Ting; Tsoo, Chia-Chin

doi:10.1016/s0040-4039(97)10799-7

Cited by 3 publications

(1 citation statement)

References 18 publications

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“…Zigzag (5, 0) tube has two different C-C bonds ((C-C) 1 =1.401 Ǻ and (C-C) 2 =1.465Ǻ) and thus offers two distinct adsorption sites. Such a structure has also been observed for other SWCNTs, using DFT-GCA method 12,13,38,39 . For the molecular O 2 -CNT system, O 2 is constrained to lie parallel to the outer surface of the tube.…”

Section: Molecular Geometries and Binding Energiessupporting

confidence: 64%

Density Functional Theory (DFT) Study of O₂, N₂ Adsorptions on H‐Capped (5, 0) Single–Walled Carbon Nanotube (CNT)

Ашрафи

Ghasemi

2011

Journal of Chemistry

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CNTsare one of the most significant achievements of nano-technology with important applications in the design of electronic nano-devices. Nano-tubes with small size, physical stability and sensitivity of their electric properties to adsorption of N2and O2make them ideal materials for use in gas sensors. In this investigation the (DFT) method is utilized to study the adsorption of oxygen, nitrogen molecules on the surface of (5,0) CNT. The electronic structure, NMR spectrum, dipole moment of nitrogen, oxygen and carbon nuclei's are thoroughly studied. The computational results indicate that rich adsorption patterns may result from the interaction of oxygen and nitrogen with the CNTs. Sometimes, C-O bounds are formed via breaking C-C bounds and sometimes a carbon atom in the nanotube is replaced with an oxygen atom. Sometimes oxygen and nitrogen molecular are attracted to a C-C bound. In summary, the optimized adsorption rates are calculated. The nitrogen molecules adsorb with a comparatively lower rate and almost never a chemical binding is formed with the CNT. Gaussian 98 software has been used to carry out quantum chemistry calculations.

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Section: Molecular Geometries and Binding Energiessupporting

confidence: 64%

Density Functional Theory (DFT) Study of O₂, N₂ Adsorptions on H‐Capped (5, 0) Single–Walled Carbon Nanotube (CNT)

Ашрафи

Ghasemi

2011

Journal of Chemistry

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The Strong β−CF₃ Shielding Effect in Hexafluoroisopropanol and 100 Other Organic Solvents Revisited with ¹⁷O NMR Spectroscopy

2018

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An 17O NMR spectroscopy survey of more than 100 ubiquitous organic solvents and compounds, including some typical oxofluorinated solvents such as hexafluoroisopropanol, trifluoroethanol, trifluoroacetic acid, and others, is presented with D2O as a reference. A strong alternating α,β−CF3‐substituent chemical shift effect was thus observed. This alternating deshielding–shielding effect is suspected to have a role in the exceptional properties of these oxofluorinated solvents, notably in oxidative cross‐coupling reactions.

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Density functional theory calculations of ¹⁷O and ¹³C NMR chemical shifts for aromatic acyl chlorides

Chao

Chen

Hwang

et al. 2001

J of Physical Organic Chem

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Density functional theory (DFT) at the B3LYP/6–31 + G(d,p)//B3LYP/6–31G(d) level was used to calculate 17O and 13C NMR chemical shifts of the carbonyl group of aromatic acyl chlorides 1a–n. The aryl groups included substituted phenyl, furyl, thienyl and naphthyl. The calculated 17O chemical shifts correlated well with the experimental values and with Hammett‐type σ+ constants. Therefore, in many cases it is possible to deduce σ+ constants of substituted aryl groups via gas‐phase calculation of 17O chemical shifts of the carbonyl groups. The σ+ values obtained in the gas‐phase calculation show the intrinsic property of substituents, so they provide a good reference set for systematic comparison to evaluate the effect of the environment. Furthermore, the concept of n–π* mixing can be used to understand the sensitivity of the O and Cl atoms and the insensitivity of the C atom towards substituent effects in aromatic acyl chlorides. Copyright © 2001 John Wiley & Sons, Ltd.

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Density functional theory calculations of 17O NMR chemical shifts for substituted trifluoromethyl aryl ketones

Cited by 3 publications

References 18 publications

Density Functional Theory (DFT) Study of O₂, N₂ Adsorptions on H‐Capped (5, 0) Single–Walled Carbon Nanotube (CNT)

Density Functional Theory (DFT) Study of O₂, N₂ Adsorptions on H‐Capped (5, 0) Single–Walled Carbon Nanotube (CNT)

The Strong β−CF₃ Shielding Effect in Hexafluoroisopropanol and 100 Other Organic Solvents Revisited with ¹⁷O NMR Spectroscopy

Density functional theory calculations of ¹⁷O and ¹³C NMR chemical shifts for aromatic acyl chlorides

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Density functional theory calculations of 17O NMR chemical shifts for substituted trifluoromethyl aryl ketones

Cited by 3 publications

References 18 publications

Density Functional Theory (DFT) Study of O2, N2 Adsorptions on H‐Capped (5, 0) Single–Walled Carbon Nanotube (CNT)

Density Functional Theory (DFT) Study of O2, N2 Adsorptions on H‐Capped (5, 0) Single–Walled Carbon Nanotube (CNT)

The Strong β−CF3 Shielding Effect in Hexafluoroisopropanol and 100 Other Organic Solvents Revisited with 17O NMR Spectroscopy

Density functional theory calculations of 17O and 13C NMR chemical shifts for aromatic acyl chlorides

Contact Info

Product

Resources

About

Density Functional Theory (DFT) Study of O₂, N₂ Adsorptions on H‐Capped (5, 0) Single–Walled Carbon Nanotube (CNT)

Density Functional Theory (DFT) Study of O₂, N₂ Adsorptions on H‐Capped (5, 0) Single–Walled Carbon Nanotube (CNT)

The Strong β−CF₃ Shielding Effect in Hexafluoroisopropanol and 100 Other Organic Solvents Revisited with ¹⁷O NMR Spectroscopy

Density functional theory calculations of ¹⁷O and ¹³C NMR chemical shifts for aromatic acyl chlorides