The Experts below are selected from a list of 177732 Experts worldwide ranked by ideXlab platform
Remi Maurice - One of the best experts on this subject based on the ideXlab platform.
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towards a stronger halogen bond involving astatine unexpected adduct with bu3po stabilized by hydrogen bonding
Chemistry: A European Journal, 2020Co-Authors: Lu Liu, Nicolas Galland, Ning Guo, Jérôme Graton, Gilles Montavon, Julie Champion, Remi MauriceAbstract:The halogen bond is a powerful tool for the molecular design and pushing the limits of its strength is of major interest. Bearing the most potent halogen-bond donor atom, astatine monoiodide (AtI) was recently successfully probed [Nat. Chem. 2018, 10, 428-434]. In this work, we continue the exploration of adducts between AtI and Lewis bases with the tributylphosphine oxide (Bu3 PO) ligand, revealing the unexpected experimental occurrence of two distinct chemical species with 1:1 and 2:1 stoichiometries. The 1:1 Bu3 PO⋅⋅⋅AtI complex is found to exhibit the strongest astatine-mediated halogen bond so far (with a Formation Constant of 10(4.24±0.35) ). Quantum chemical calculations unveil the intriguing nature of the 2:1 2Bu3 PO⋅⋅⋅AtI adduct, involving a halogen bond between AtI and one Bu3 PO molecular unit plus CH⋅⋅⋅O hydrogen bonds chelating the second Bu3 PO unit.
Lu Liu - One of the best experts on this subject based on the ideXlab platform.
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towards a stronger halogen bond involving astatine unexpected adduct with bu3po stabilized by hydrogen bonding
Chemistry: A European Journal, 2020Co-Authors: Lu Liu, Nicolas Galland, Ning Guo, Jérôme Graton, Gilles Montavon, Julie Champion, Remi MauriceAbstract:The halogen bond is a powerful tool for the molecular design and pushing the limits of its strength is of major interest. Bearing the most potent halogen-bond donor atom, astatine monoiodide (AtI) was recently successfully probed [Nat. Chem. 2018, 10, 428-434]. In this work, we continue the exploration of adducts between AtI and Lewis bases with the tributylphosphine oxide (Bu3 PO) ligand, revealing the unexpected experimental occurrence of two distinct chemical species with 1:1 and 2:1 stoichiometries. The 1:1 Bu3 PO⋅⋅⋅AtI complex is found to exhibit the strongest astatine-mediated halogen bond so far (with a Formation Constant of 10(4.24±0.35) ). Quantum chemical calculations unveil the intriguing nature of the 2:1 2Bu3 PO⋅⋅⋅AtI adduct, involving a halogen bond between AtI and one Bu3 PO molecular unit plus CH⋅⋅⋅O hydrogen bonds chelating the second Bu3 PO unit.
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Towards a Stronger Halogen Bond Involving Astatine: Unexpected Adduct with Bu$_3$PO Stabilized by Hydrogen Bonding
'Wiley', 2020Co-Authors: Lu Liu, Graton Jérôme, Montavon Gilles, Galland Nicolas, Guo Ning, Champion Julie, Maurice RémiAbstract:International audienceThe halogen bond is a powerful tool for the molecular design and pushing the limits of its strength is of major interest. Bearing the most potent halogen‐bond donor atom, astatine monoiodide (AtI) was recently successfully probed [Nat. Chem. 2018, 10, 428–434]. In this work, we continue the exploration of adducts between AtI and Lewis bases with the tributylphosphine oxide (Bu3PO) ligand, revealing the unexpected experimental occurrence of two distinct chemical species with 1:1 and 2:1 stoichiometries. The 1:1 Bu3PO⋅⋅⋅AtI complex is found to exhibit the strongest astatine‐mediated halogen bond so far (with a Formation Constant of 10(4.24±0.35)). Quantum chemical calculations unveil the intriguing nature of the 2:1 2Bu3PO⋅⋅⋅AtI adduct, involving a halogen bond between AtI and one Bu3PO molecular unit plus CH⋅⋅⋅O hydrogen bonds chelating the second Bu3PO unit
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Towards a Stronger Halogen Bond Involving Astatine: Unexpected Adduct with Bu3PO Stabilized by Hydrogen Bonding
'Wiley', 2020Co-Authors: Lu Liu, Graton Jérôme, Montavon Gilles, Galland Nicolas, Guo Ning, Champion Julie, Maurice RémiAbstract:International audienceThe halogen bond is a powerful tool for the molecular design and pushing the limits of its strength is of major interest. Bearing the most potent halogen-bond donor atom, astatine monoiodide (AtI) was recently successfully probed [Nat. Chem. 2018, 10, 428–434]. In this work, we continue the exploration of adducts between AtI and Lewis bases with the tributylphosphine oxide (Bu3PO) ligand, revealing the unexpected experimental occurrence of two distinct chemical species with 1:1 and 2:1 stoichiometries. The 1:1 Bu3PO⋅⋅⋅AtI complex is found to exhibit the strongest astatine-mediated halogen bond so far (with a Formation Constant of 10(4.24±0.35)). Quantum chemical calculations unveil the intriguing nature of the 2:1 2Bu3PO⋅⋅⋅AtI adduct, involving a halogen bond between AtI and one Bu3PO molecular unit plus CH⋅⋅⋅O hydrogen bonds chelating the second Bu3PO unit
Afaq Ahmad - One of the best experts on this subject based on the ideXlab platform.
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spectrophotometric studies on the charge transfer interaction between p nitroaniline with chloranilic acid as π acceptor in different polar solvents
Journal of Molecular Structure, 2017Co-Authors: Neeti Singh, Afaq AhmadAbstract:Abstract The charge transfer interaction between the donor p-nitroaniline with the acceptor chloranilic acid has been studied spectrophotometrically in various solvents such as chloroform, ethanol, and methanol at room temperature. The results indicate that Formation of CTC in non-polar solvent is high. The stoichiometry of the complex was found to be 1:1 ratio by straight-line method between donor and acceptor with maximum absorption bands. The data are discussed in terms of Formation Constant (K CT ), molar extinction coefficient (e CT ), standard free energy (ΔG), oscillator strength (f), transition dipole moment (μ N ), resonance energy (R N ) and ionization potential (I D ). The results indicate that the Formation Constant (K CT ) for the complex was shown to be dependent upon the nature of electron acceptor, donor and polarity of solvents that were used. The Formation of the complex has been confirmed by UV–visible, FT-IR, and 1 H NMR techniques.
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synthesis characterization and spectrophotometric studies of charge transfer interaction between donor imidazole and π acceptor 2 4 dinitro 1 naphthol in various polar solvents
Journal of Molecular Liquids, 2017Co-Authors: Lal Miyan, Sumbul Qamar, Afaq AhmadAbstract:Abstract A novel charge transfer complex has been obtained between good donor imidazole (IZ) and π acceptor 2,4-dinitro-1-naphthol (DNN) in various polar solvents such as chloroform, ethanol, acetonitrile and DMF at room temperature. The molecular composition of the formed CT complex was recognized in 1:1 with the maximum absorption band. The high value of the Formation Constant confirmed the stability of the CT complex, which was estimated using Benesi-Hildebrand equation. The solid complex was synthesized and characterized using FTIR, TGA-DTA, powder XRD, 1 H NMR, UV–visible and ESI-mass spectra. Various important parameters such as Formation Constant (K CT ), molar extinction coefficient (e CT ), and Standard Gibbs free energy (ΔG°), oscillator strength ( f ), transition dipole moment (μ EN ), resonance energy (R N ) and ionization potential (I D ) were calculated using Benesi-Hildebrand equation in different polar solvents. CT complex was formed by proton transfer from DNN to IZ showing N + H O – bonding. Understanding the interaction between donor and acceptor able to interpret the donor–acceptor interaction and acting mechanism between these compounds. The Formation Constants of the CT complex were determined in different polar solvents from which ∆ G° Formation of the complexes was estimated.
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spectrophotometric and spectroscopic studies of charge transfer complex of 1 naphthylamine as an electron donor with picric acid as an electron acceptor in different polar solvents
Journal of Molecular Structure, 2010Co-Authors: Neeti Singh, Afaq AhmadAbstract:Abstract The charge transfer complex of 1-Naphthylamine as a donor with π-acceptor picric acid has been studied spectrophotometrically in different solvents at room temperature. The results indicate that the Formation of charge transfer complex is high in less polar solvent. The stoichiometry of the complex was found to be 1:1 by straight line method. The data are analysed in terms of Formation Constant ( K CT ), molar extinction coefficient ( e CT ), standard free energy (Δ G o ), oscillator strength ( ƒ ), transition dipole moment ( μ EN ), resonance energy ( R N ) and ionization potential ( I D ). It is concluded that the Formation Constant ( K CT ) of the complex is found to be depends upon the nature of both electron acceptor and donor and also on the polarity of solvents. Further the charge transfer molecular complex between picric acid and 1-Naphthylamine is stabilized by hydrogen bonding.
Sorin Kihara - One of the best experts on this subject based on the ideXlab platform.
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evaluation of distribution ratio in ion pair extraction using fundamental thermodynamic quantities
Analytica Chimica Acta, 1998Co-Authors: Yumi Yoshida, Kohji Maeda, Osamu Shirai, MASAKAZU MATSUI, Sorin KiharaAbstract:Abstract Equations were derived for the quantitative expressions of distribution ratios, D M , in ion pair extractions of a cation, M + , with a counter ion, X − , from water, W, to an organic solvent, O, in the absence and presence of a special complexing neutral ligand, L, in O by using standard transfer free energies of M + and X − from W to O, ion pair Formation Constants of M + with X − in W and O, the stability Constant of the complex, (ML) + , in O and the ion pair Formation Constant of (ML) + with X − in O. The D M values calculated by substituting the Constants determined by electrochemical methods into the derived equations agreed very well with those obtained experimentally by ion pair extraction, which means that the extraction processes assumed in the derivation of the equations was reasonable.
Nicolas Galland - One of the best experts on this subject based on the ideXlab platform.
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towards a stronger halogen bond involving astatine unexpected adduct with bu3po stabilized by hydrogen bonding
Chemistry: A European Journal, 2020Co-Authors: Lu Liu, Nicolas Galland, Ning Guo, Jérôme Graton, Gilles Montavon, Julie Champion, Remi MauriceAbstract:The halogen bond is a powerful tool for the molecular design and pushing the limits of its strength is of major interest. Bearing the most potent halogen-bond donor atom, astatine monoiodide (AtI) was recently successfully probed [Nat. Chem. 2018, 10, 428-434]. In this work, we continue the exploration of adducts between AtI and Lewis bases with the tributylphosphine oxide (Bu3 PO) ligand, revealing the unexpected experimental occurrence of two distinct chemical species with 1:1 and 2:1 stoichiometries. The 1:1 Bu3 PO⋅⋅⋅AtI complex is found to exhibit the strongest astatine-mediated halogen bond so far (with a Formation Constant of 10(4.24±0.35) ). Quantum chemical calculations unveil the intriguing nature of the 2:1 2Bu3 PO⋅⋅⋅AtI adduct, involving a halogen bond between AtI and one Bu3 PO molecular unit plus CH⋅⋅⋅O hydrogen bonds chelating the second Bu3 PO unit.