Mechanistic investigation of molecular geometry, intermolecular interactions and spectroscopic properties of pyridinium nitrate

Tankov, Ivaylo; Yankova, Rumyana

doi:10.1016/j.saa.2019.04.027

Cited by 13 publications

(5 citation statements)

References 71 publications

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“…These calculations were performed at the MN15/6-311++G(d,p) level for the lowest three excited states and the molecular orbital analysis was performed at the same level. The Minnesota family of functionals from Yu et al have proved accurate for physicochemical properties of ionic liquids in past studies , and were employed here for this analysis (similar to Tankov et al).…”

Section: Resultsmentioning

confidence: 99%

“…To this end, our study employs two-laser spectroscopy on gas phase [emim] + [tf2n] − ion pairs, focusing on the onset of UV absorbance for these ion pairs (220−250 nm). These experiments are complemented by time-dependent density functional theory (TD-DFT) and molecular orbital analysis calculations, similar to Tankov et al, 33 to aid in excited state dynamics.…”

Section: ■ Introductionmentioning

confidence: 99%

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Photoinduced Intermolecular Electron Transfer in Gas Phase Ion Pairs of the 1-Ethyl-3-methylimidazolium Cation and the Bis(trifluoromethylsulfonyl)imide Anion

Booth

Annesley

2020

J. Phys. Chem. A

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In this study, the UV photodissociation of gas phase ion pairs of the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, [emim]+[tf2n]−, is shown to proceed primarily through radical intermediates. [emim]+[tf2n]− ion pairs have been shown previously to undergo two-photon-dependent dissociation, but the mechanisms of this have not been probed in detail. By employing a two-laser pump probe spectroscopy and time-dependent density functional theory (TD-DFT) calculations, we have illustrated that one of the major UV photodissociation pathways in [emim]+[tf2n]− ion pairs is an intermolecular electron transfer wherein the anion transfers an electron to the cation resulting in two neutral open-shelled products. These products were observable for at least 1.6 μs post photodissociation, the experimental limit, via detection of the [emim]+ cation. This data demonstrates that the likely photoproducts of [emim]+[tf2n]− UV photodissociation are two neutral species that separate spatially, demonstrated through lack of observed relaxation pathways such as electron recombination. TD-DFT and frontier molecular orbital analysis calculations at the MN15/6-311++G(d,p) level are employed to aid in identifying excited state characteristics and support the interpretations of the experimental data. The energetic onset of the intermolecular electron transfer is consistent with previously observed [emim]+[tf2n]− absorption spectra in the bulk and gas phases. The similarities between bulk and gas phase UV spectra imply that this electron-transfer pathway may be a major photodissociation channel in both phases.

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Section: Resultsmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Photoinduced Intermolecular Electron Transfer in Gas Phase Ion Pairs of the 1-Ethyl-3-methylimidazolium Cation and the Bis(trifluoromethylsulfonyl)imide Anion

Booth

Annesley

2020

J. Phys. Chem. A

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Section: Molecular Electrostatic Potential (Mep)mentioning

confidence: 99%

Growth, Crystal Structure, Hirshfeld Surface Analysis, DFT Studies, Physicochemical Characterization And Cytotoxicity Assays of Novel Organic Triphosphate

Oueslati¹,

Kansız²,

Dege³

et al. 2021

Preprint

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A novel interesting organic-inorganic hybrid compound, named (1-phenylpiperazinium) trihydrogen triphosphate, with the formula (C10H15N2)2H3P3O10 has been obtained by low speed of evaporation at room temperature after using the ion exchange chemical procedure. To carry out a detailed crystallographic structure analysis, single-crystal X-ray diffraction has been reported. In the molecular arrangement, the different entities are held together through N-H…O, O-H…O and C-H…O hydrogen bonds, building up a three dimensional packing. Powder X-ray diffraction analysis is acquired to confirm the purity of the product. The nature and the proportion of intermolecular interactions were investigated by Hirshfeld surfaces analysis. In order to support the experimental results, a density functional theory (DFT) calculation were performed, using the Becke-3-Parameter-Lee-Yang-Parr (B3LYP) function with LANL2DZ basis set, and the data indicate the much agreement between the experimental and the theoretical results. Thus, the physicochemical properties were studied employing a variety of techniques (FT-IR, NMR, UV-Visible and photoluminescence). To get an insight of the possible employment of the present material in biology, cell viability assays were performed.

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“…The electrostatic potential increases in the order red < orange < yellow < green < blue. These sites provide information about the region in which the molecules can interact with each other and the hydrogen bonding contacts[56][57][58]. Fig.8demonstrates that the reactive sites are localized around the P-O group, this region (deepest red) have the most negative potential spots over the oxygen atoms due to the C-H … O, N-H … O and O-H … O interactions in the crystal structure.…”

mentioning

confidence: 93%

Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate

et al. 2022

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A novel interesting organic-inorganic hybrid compound, named (1-phenylpiperazinium) trihydrogen triphosphate, with the formula (C 10 H 15 N 2 ) 2 H 3 P 3 O 10 has been obtained by low speed of evaporation at room temperature after using the ion exchange chemical procedure. To carry out a detailed crystallographic structure analysis, single-crystal X-ray diffraction has been reported. In the molecular arrangement, the different entities are held together through N-H … O, O-H … O and C-H … O hydrogen bonds, building up a three dimensional packing. Powder X-ray diffraction analysis is acquired to confirm the purity of the product. The nature and the proportion of intermolecular interactions were investigated by Hirshfeld surfaces analysis. In order to support the experimental results, a density functional theory (DFT) calculation were performed, using the Becke-3-Parameter-Lee-Yang-Parr (B3LYP) function with LANL2DZ basis set, and the data indicate the much agreement between the experimental and the theoretical results. Thus, the physicochemical properties were studied employing a variety of techniques (FT-IR, NMR, UV-Visible and photoluminescence). To get an insight of the possible employment of the present material in biology, cell viability assays were performed.

show abstract

Mechanistic investigation of molecular geometry, intermolecular interactions and spectroscopic properties of pyridinium nitrate

Cited by 13 publications

References 71 publications

Photoinduced Intermolecular Electron Transfer in Gas Phase Ion Pairs of the 1-Ethyl-3-methylimidazolium Cation and the Bis(trifluoromethylsulfonyl)imide Anion

Photoinduced Intermolecular Electron Transfer in Gas Phase Ion Pairs of the 1-Ethyl-3-methylimidazolium Cation and the Bis(trifluoromethylsulfonyl)imide Anion

Growth, Crystal Structure, Hirshfeld Surface Analysis, DFT Studies, Physicochemical Characterization And Cytotoxicity Assays of Novel Organic Triphosphate

Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate

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