The Ultraviolet Absorption Spectra of Aromatic Hydrocarbons.

Jones, Richard N.

doi:10.1021/cr60101a001

Cited by 68 publications

(21 citation statements)

References 60 publications

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“…In acetonitrile, NpTP showed the lowest energy absorption band in the range of 275-310 nm, peaking at 290 nm. The structured absorption is characteristic of the π-π* transition in the polyaromatic ring system [61][62][63][64]. Development of a new absorption peak around 355 nm at the cost of the pre-existing NpTP original band indicates effective interaction of these ions with NpTP leading to the formation of a new complex (Figure 8).…”

Section: Absorption and Fluorescence Studiesmentioning

confidence: 99%

Nuclear Magnetic Resonance Spectroscopy Investigations of Naphthalene-Based 1,2,3-Triazole Systems for Anion Sensing

et al. 2018

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Detailed Nuclear Magnetic Resonance (NMR) spectroscopy investigations on a novel naphthalene-substituted 1,2,3-triazole-based fluorescence sensor provided evidence for the "turn-on" detection of anions. The one-step, facile synthesis of the sensors was implemented using the "Click chemistry" approach in good yield. When investigated for selectivity and sensitivity against a series of anions (F − , Cl − , Br − , I − , H 2 PO 4 − , ClO 4 − , OAc − , and BF 4 − ), the sensor displayed the strongest fluorometric response for the fluoride anion. NMR and fluorescence spectroscopic studies validate a 1:1 binding stoichiometry between the sensor and the fluoride anion. Single crystal X-ray diffraction evidence revealed the structure of the sensor in the solid state.

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Section: Absorption and Fluorescence Studiesmentioning

confidence: 99%

Nuclear Magnetic Resonance Spectroscopy Investigations of Naphthalene-Based 1,2,3-Triazole Systems for Anion Sensing

et al. 2018

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“…On the other hand, in Spectrum B, the band located at wavenumber of 2,324 cm −1 has been ascribed to CO 2 vibrations. The results reveal that the surfaces of pyrolytic coke adsorb CO 2 from the abovementioned sources 41 . In Spectrum C, the band located at wavenumber of 2,327 cm −1 has been assigned to other vibrations such as CN triple bond.…”

Section: Resultsmentioning

confidence: 88%

Fouling propensity of pyrolytic coke particles in aqueous phase: Thermal and spectral analysis

Pourabdollah

2020

Asia-Pacific J Chem Eng

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Agglomeration–deposition of pyrolytic coke particles has been assigned as the main concern of fouling formation of olefin units in heat exchangers, vessels, and towers. The aim of this study is to investigate the agglomeration and the fouling propensity of aliphatic‐coated pyrolytic coke particles in the aqueous phase of quench water. Unusual surface properties of pyrolytic coke particles refer back to selective adsorption and formation of self‐assembled monolayers of long‐chain aliphatic hydrocarbons C14–C24 on the micropores of pyrolytic coke scaffold leading to formation of a thermal sensitive coating for agglomeration of suspended particles. Agglomeration of pyrolytic coke particles on solid surfaces was demonstrated using scanning electron microscopy (SEM) observations, and the morphology of fouling layer was studied. The experimental results revealed that the aliphatic coating, which encompasses about 40 wt% of the pyrolytic coke particles, is responsible for fouling propensity and particulate agglomeration of pyrolytic cokes in hot quench water. Thermal analysis as well as Fourier transform infrared spectroscopy (FT‐IR) and energy‐dispersive X‐ray spectroscopy (EDS) spectra showed that adsorbed layer of hydrocarbons follows a first‐order burning reaction and contains negligible amounts of heteroatoms, mainly aliphatic hydrocarbons.

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“…17,18 Our AI-assisted platform seems to have taken a different approach: for molecules I, III, V and VI, the first excited state corresponds to an n-π* transition. Only molecule IV is associated with a π-π* transition.…”

Section: Origin Of Excitationmentioning

confidence: 99%

“…Our origin-of-excitation analysis of the synthesized molecules showed that our platform preferred n-π* excitation over π-π* excitation, conventionally used to control the wavelength. 17,18 This illustrates AIchemistry's ability to not only accelerate discovery, but also shed light on hidden paths of possible research.…”

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confidence: 99%

Hunting for Organic Molecules with Artificial Intelligence: Molecules Optimized for Desired Excitation Energies

Sumita¹,

Yang²,

Ishihara³

et al. 2018

Preprint

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This work presents a proof-of-concept study in artificial-intelligence-assisted (AIassisted) chemistry where a machine-learning-based molecule generator is coupled with density functional theory (DFT) calculations, synthesis, and measurement. Although deep-learning-based molecule generators have shown promise, it is unclear to what extent they can be useful in real-world materials development. To assess the reliability of AIassisted chemistry, we prepared a platform using the ChemTS molecule generator and a DFT simulator, and attempted to generate novel photo-functional molecules whose lowest excited states lie at desired energetic levels. A ten-day run on 12 cores discovered 86 potential photo-functional molecules around target lowest excitation levels, designated as 200, 300, 400, 500, and 600 nm. Among the molecules discovered, six were synthesized and five were confirmed to reproduce DFT predictions in ultraviolet visible absorption measurements. This result shows the potential of AI-assisted chemistry to discover readyto-synthesize novel molecules with modest computational resources.3

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The Ultraviolet Absorption Spectra of Aromatic Hydrocarbons.

Cited by 68 publications

References 60 publications

Nuclear Magnetic Resonance Spectroscopy Investigations of Naphthalene-Based 1,2,3-Triazole Systems for Anion Sensing

Nuclear Magnetic Resonance Spectroscopy Investigations of Naphthalene-Based 1,2,3-Triazole Systems for Anion Sensing

Fouling propensity of pyrolytic coke particles in aqueous phase: Thermal and spectral analysis

Hunting for Organic Molecules with Artificial Intelligence: Molecules Optimized for Desired Excitation Energies

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