Identifying the meta, para and ortho isomers in octa(aminophenyl)silsesquioxane (OAPS) from joint experimental characterizations and theoretical predictions of the IR and NMR spectra

Salimi, Saman; Radmanesh, Farzaneh; Benes, Nieck E.; Pilz, Monika; Brown, David; Neyertz, Sylvie

doi:10.1016/j.molstruc.2022.133510

Cited by 3 publications

(2 citation statements)

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“…Notably, their approach successfully discerned the three isomers ( meta , ortho and para ) of OAPS. 66 In addition, in order to improve the sensitivity and stability of the LIBS technique in isotope identification and detection, Ali M. Alamri et al introduced a new method for isotope detection and identification, namely microwave-assisted laser-induced breakdown spectroscopy (MW-LIBS), which uses radical and molecular emission for isotope detection and identification. Specifically, this method uses the emission of BO and BO 2 , CaCl and OH molecules to detect stable boron and chlorine isotopes in solid state and hydrogen isotopes in the liquid state.…”

Section: Case Studiesmentioning

confidence: 99%

In situ online detection of atmospheric particulate matter based on laser induced breakdown spectroscopy: a review

Sun,

Yu,

Feng

et al. 2024

J. Anal. At. Spectrom.

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Section: Case Studiesmentioning

confidence: 99%

In situ online detection of atmospheric particulate matter based on laser induced breakdown spectroscopy: a review

Sun,

Yu,

Feng

et al. 2024

J. Anal. At. Spectrom.

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“…Altaf et al 82 reported on synthesis, DFT and molecular docking studies of pyrazole hydrazone derivatives. Neyertz et al 83 characterized experimentally meta-, para-and ortho-isomers in octa(aminophenyl)silsesquioxane (OAPS). They also used theoretical DFT calculations to support experiment.…”

Section: Dft Studies Of Nuclear Shieldingmentioning

confidence: 99%

Theory and computation of nuclear shielding

2023

Nuclear Magnetic Resonance

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This chapter continues earlier reviews of essential works on theoretical issues of nuclear magnetic shieldings published from 1 January to 31 December 2022. As previously, the chapter concentrates on theoretical calculations of nuclear shielding parameters and/or chemical shifts in case of free molecules in the gas phase and solution, and in some cases in the solid state using a periodic formulation. The nuclear shieldings in solution are mainly calculated using inexpensive polarizable continuum model of solvent (PCM). The use of discrete solvent molecules (in particular water and other polar solvents), which is essential for correct description of hydrogen bonding, is often omitted by numerous authors. Most calculations use a relatively simple and fast, but reliable density functional theory (DFT) combined with gauge-including atomic orbital (GIAO) approach. On the other hand, reports on prediction of nuclear magnetic shielding parameters using high level theoretical methods combined with large and flexible basis sets are not so common due to the enormous computational cost. In addition, correction of raw theoretical nuclear magnetic shieldings due to ro-vibration (zero-point vibration correction, ZPVC) and temperature corrections (TC), as well as implicit and explicit solvent effects and relativistic corrections are not often reported.

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Influence of micron-sized oligomeric semisiloxane modification on surface properties of veneer and interfacial adhesion of EVA film/poplar plywood

Zhang,

Fang,

Chen

2024

Wood Material Science & Engineering

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Identifying the meta, para and ortho isomers in octa(aminophenyl)silsesquioxane (OAPS) from joint experimental characterizations and theoretical predictions of the IR and NMR spectra

Cited by 3 publications

References 86 publications

In situ online detection of atmospheric particulate matter based on laser induced breakdown spectroscopy: a review

In situ online detection of atmospheric particulate matter based on laser induced breakdown spectroscopy: a review

Theory and computation of nuclear shielding

Influence of micron-sized oligomeric semisiloxane modification on surface properties of veneer and interfacial adhesion of EVA film/poplar plywood

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