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Petr Vaňura - One of the best experts on this subject based on the ideXlab platform.
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Cation π interaction of the univalent Silver Cation with 2 2 2 paracyclophane in the gas phase and in the solid state experimental and theoretical study
Journal of Cluster Science, 2019Co-Authors: Blanka Klepetařova, Emanuel Makrlik, Stanislav Bohm, David Sýkora, Magdalena Kvicalova, Petr VaňuraAbstract:Employing electrospray ionization mass spectrometry, it was proven experimentally that the [2.2.2]paracyclophane–Ag+ complex (i.e., [Ag(C24H24)]+) exists in the gas phase. Further, applying quantum chemical DFT calculations, the most probable structure of this Cationic complex [Ag(C24H24)]+ was derived. Finally, in the solid state, the complex [2.2.2]paracyclophane–Silver triflate–monohydrate (i.e., C24H24–AgCF3SO3–H2O), crystallizing in the monoclinic system with the centrosymmetric space group P21/c, was prepared and analysed by X-ray crystallography.
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1,3-Alternate-25,27-bis(1-octyloxy)calix[4]arene-crown-6 as an extraordinarily strong receptor for the univalent Silver Cation
Monatshefte für Chemie - Chemical Monthly, 2017Co-Authors: Emanuel Makrlik, Jiří Dybal, Petr VaňuraAbstract:From extraction experiments in the two-phase water/nitrobenzene system and γ-activity measurements, the very high stability constant of the 1,3- alternate -25,27-bis(1-octyloxy)calix[4]arene-crown-6·Ag^+ Cationic complex species dissolved in nitrobenzene saturated with water was determined for a temperature of 25 °C as 10^9.6±0.2. Using quantum mechanical calculations, the most probable structure of this complex was predicted. Graphical abstract
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contribution to Cation π interaction of the univalent Silver Cation with racemic 7 helicene in the solid state
Structural Chemistry, 2017Co-Authors: Blanka Klepetařova, Emanuel Makrlik, Petr Vaňura, Jan StorchAbstract:Yellow crystals of the complex [7]helicene–Silver perchlorate (i.e., C30H18–AgClO4 or more accurately [Ag(η4-C30H18)]ClO4, respectively), crystallizing in the monoclinic system with the centrosymmetric P21/c space group, where a = 14.4230(3) A, b = 10.2804(3) A, c = 15.2541(4) A, and β = 91.856(2)°, were prepared by slow evaporation of the solvent from a solution obtained by mixing equimolecular amounts of racemic [7]helicene and Silver perchlorate in toluene at ambient temperature. Characteristic feature of the complex packing in the solid state is the formation of infinite antiparallel layers of dimeric structures of the proven complex. The investigated [7]helicene ligand in the racemic form functions as a molecular tweezer for the univalent Silver Cation.
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Cation π interaction of the univalent Silver Cation with meso octamethylcalix 4 pyrrole experimental and theoretical study
Journal of Molecular Structure, 2017Co-Authors: Miroslav Polasek, Jaroslav Kvicala, Emanuel Makrlik, Věra Křižova, Petr VaňuraAbstract:Abstract By using electrospray ionization mass spectrometry (ESI-MS), it was proven experimentally that the univalent Silver Cation Ag + forms with meso -octamethylcalix[4]pyrrole (abbrev. 1 ) the Cationic complex species 1 ·Ag + . Further, applying quantum chemical DFT calculations, four different conformations of the resulting complex 1 ·Ag + were derived. It means that under the present experimental conditions, this ligand 1 can be considered as a macrocyclic receptor for the Silver Cation.
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Cation π interaction of the univalent Silver Cation with racemic 6 helicene in the gas phase and in the solid state
Polyhedron, 2016Co-Authors: Emanuel Makrlik, Blanka Klepetařova, Stanislav Bohm, David Sýkora, Petr VaňuraAbstract:Abstract Employing electrospray ionization mass spectrometry (ESI-MS), it was proven experimentally that the [6]helicene – Ag+ complex (i.e., [Ag(C26H16)]+) exists in the gas phase. Further, applying quantum mechanical DFT calculations, the most probable structure of this Cationic complex [Ag(C26H16)]+ was derived. Finally, in the solid state, the complex [6]helicene – Silver hexafluoroantimonate – monohydrate (i.e., C26H16 – AgSbF6 – H2O), crystallizing in the monoclinic system with the centrosymmetric space group P21/c, was prepared and analyzed by X-ray crystallography.
Blanka Klepetařova - One of the best experts on this subject based on the ideXlab platform.
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Cation π interaction of the univalent Silver Cation with 2 2 2 paracyclophane in the gas phase and in the solid state experimental and theoretical study
Journal of Cluster Science, 2019Co-Authors: Blanka Klepetařova, Emanuel Makrlik, Stanislav Bohm, David Sýkora, Magdalena Kvicalova, Petr VaňuraAbstract:Employing electrospray ionization mass spectrometry, it was proven experimentally that the [2.2.2]paracyclophane–Ag+ complex (i.e., [Ag(C24H24)]+) exists in the gas phase. Further, applying quantum chemical DFT calculations, the most probable structure of this Cationic complex [Ag(C24H24)]+ was derived. Finally, in the solid state, the complex [2.2.2]paracyclophane–Silver triflate–monohydrate (i.e., C24H24–AgCF3SO3–H2O), crystallizing in the monoclinic system with the centrosymmetric space group P21/c, was prepared and analysed by X-ray crystallography.
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contribution to Cation π interaction of the univalent Silver Cation with racemic 7 helicene in the solid state
Structural Chemistry, 2017Co-Authors: Blanka Klepetařova, Emanuel Makrlik, Petr Vaňura, Jan StorchAbstract:Yellow crystals of the complex [7]helicene–Silver perchlorate (i.e., C30H18–AgClO4 or more accurately [Ag(η4-C30H18)]ClO4, respectively), crystallizing in the monoclinic system with the centrosymmetric P21/c space group, where a = 14.4230(3) A, b = 10.2804(3) A, c = 15.2541(4) A, and β = 91.856(2)°, were prepared by slow evaporation of the solvent from a solution obtained by mixing equimolecular amounts of racemic [7]helicene and Silver perchlorate in toluene at ambient temperature. Characteristic feature of the complex packing in the solid state is the formation of infinite antiparallel layers of dimeric structures of the proven complex. The investigated [7]helicene ligand in the racemic form functions as a molecular tweezer for the univalent Silver Cation.
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Cation π interaction of the univalent Silver Cation with racemic 6 helicene in the gas phase and in the solid state
Polyhedron, 2016Co-Authors: Emanuel Makrlik, Blanka Klepetařova, Stanislav Bohm, David Sýkora, Petr VaňuraAbstract:Abstract Employing electrospray ionization mass spectrometry (ESI-MS), it was proven experimentally that the [6]helicene – Ag+ complex (i.e., [Ag(C26H16)]+) exists in the gas phase. Further, applying quantum mechanical DFT calculations, the most probable structure of this Cationic complex [Ag(C26H16)]+ was derived. Finally, in the solid state, the complex [6]helicene – Silver hexafluoroantimonate – monohydrate (i.e., C26H16 – AgSbF6 – H2O), crystallizing in the monoclinic system with the centrosymmetric space group P21/c, was prepared and analyzed by X-ray crystallography.
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6 helicene as a novel molecular tweezer for the univalent Silver Cation experimental and theoretical study
Journal of Molecular Structure, 2015Co-Authors: Blanka Klepetařova, Emanuel Makrlik, Petr Vaňura, Jana Jaklova Dytrtova, Stanislav Bohm, Jan StorchAbstract:Abstract By employing electrospray ionization mass spectrometry (ESI-MS), it was proven experimentally that the [6]helicene–Ag + complex (i.e., [Ag(C 26 H 16 )] + ) exists in the gas phase. Further, applying quantum mechanical DFT calculations, the most probable structure of this Cationic complex [Ag(C 26 H 16 )] + was derived. Finally, in the solid state, the complex [6]helicene–Silver perchlorate–monohydrate (i.e., C 26 H 16 –AgClO 4 –H 2 O), crystallizing in the monoclinic system with the centro-symmetric P 2 1 / c space group, was prepared and analyzed by X-ray crystallography.
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experimental and theoretical study on Cation π interaction of the univalent Silver Cation with 7 helicene in the gas phase and in the solid state
Chemical Physics Letters, 2015Co-Authors: Emanuel Makrlik, Petr Vaňura, Blanka Klepetařova, Stanislav Bohm, David Sýkora, Jan StorchAbstract:Abstract By employing electrospray ionization mass spectrometry (ESI-MS), it was proven experimentally that the [7]helicene–Ag+ complex (i.e., [Ag(C30H18)]+) exists in the gas phase. Further, applying quantum mechanical DFT calculations, the most probable structure of this Cationic complex [Ag(C30H18)]+ was derived. Finally, in the solid state, the complex [7]helicene–Silver triflate–1.5 hydrate (i.e., C30H18–AgCF3SO3–1.5 H2O), crystallizing in the orthorhombic system with the centro-symmetric Pccn space group, was prepared and analyzed by X-ray crystallography.
Emanuel Makrlik - One of the best experts on this subject based on the ideXlab platform.
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Cation π interaction of the univalent Silver Cation with 2 2 2 paracyclophane in the gas phase and in the solid state experimental and theoretical study
Journal of Cluster Science, 2019Co-Authors: Blanka Klepetařova, Emanuel Makrlik, Stanislav Bohm, David Sýkora, Magdalena Kvicalova, Petr VaňuraAbstract:Employing electrospray ionization mass spectrometry, it was proven experimentally that the [2.2.2]paracyclophane–Ag+ complex (i.e., [Ag(C24H24)]+) exists in the gas phase. Further, applying quantum chemical DFT calculations, the most probable structure of this Cationic complex [Ag(C24H24)]+ was derived. Finally, in the solid state, the complex [2.2.2]paracyclophane–Silver triflate–monohydrate (i.e., C24H24–AgCF3SO3–H2O), crystallizing in the monoclinic system with the centrosymmetric space group P21/c, was prepared and analysed by X-ray crystallography.
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1,3-Alternate-25,27-bis(1-octyloxy)calix[4]arene-crown-6 as an extraordinarily strong receptor for the univalent Silver Cation
Monatshefte für Chemie - Chemical Monthly, 2017Co-Authors: Emanuel Makrlik, Jiří Dybal, Petr VaňuraAbstract:From extraction experiments in the two-phase water/nitrobenzene system and γ-activity measurements, the very high stability constant of the 1,3- alternate -25,27-bis(1-octyloxy)calix[4]arene-crown-6·Ag^+ Cationic complex species dissolved in nitrobenzene saturated with water was determined for a temperature of 25 °C as 10^9.6±0.2. Using quantum mechanical calculations, the most probable structure of this complex was predicted. Graphical abstract
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contribution to Cation π interaction of the univalent Silver Cation with racemic 7 helicene in the solid state
Structural Chemistry, 2017Co-Authors: Blanka Klepetařova, Emanuel Makrlik, Petr Vaňura, Jan StorchAbstract:Yellow crystals of the complex [7]helicene–Silver perchlorate (i.e., C30H18–AgClO4 or more accurately [Ag(η4-C30H18)]ClO4, respectively), crystallizing in the monoclinic system with the centrosymmetric P21/c space group, where a = 14.4230(3) A, b = 10.2804(3) A, c = 15.2541(4) A, and β = 91.856(2)°, were prepared by slow evaporation of the solvent from a solution obtained by mixing equimolecular amounts of racemic [7]helicene and Silver perchlorate in toluene at ambient temperature. Characteristic feature of the complex packing in the solid state is the formation of infinite antiparallel layers of dimeric structures of the proven complex. The investigated [7]helicene ligand in the racemic form functions as a molecular tweezer for the univalent Silver Cation.
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Cation π interaction of the univalent Silver Cation with meso octamethylcalix 4 pyrrole experimental and theoretical study
Journal of Molecular Structure, 2017Co-Authors: Miroslav Polasek, Jaroslav Kvicala, Emanuel Makrlik, Věra Křižova, Petr VaňuraAbstract:Abstract By using electrospray ionization mass spectrometry (ESI-MS), it was proven experimentally that the univalent Silver Cation Ag + forms with meso -octamethylcalix[4]pyrrole (abbrev. 1 ) the Cationic complex species 1 ·Ag + . Further, applying quantum chemical DFT calculations, four different conformations of the resulting complex 1 ·Ag + were derived. It means that under the present experimental conditions, this ligand 1 can be considered as a macrocyclic receptor for the Silver Cation.
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Cation π interaction of the univalent Silver Cation with racemic 6 helicene in the gas phase and in the solid state
Polyhedron, 2016Co-Authors: Emanuel Makrlik, Blanka Klepetařova, Stanislav Bohm, David Sýkora, Petr VaňuraAbstract:Abstract Employing electrospray ionization mass spectrometry (ESI-MS), it was proven experimentally that the [6]helicene – Ag+ complex (i.e., [Ag(C26H16)]+) exists in the gas phase. Further, applying quantum mechanical DFT calculations, the most probable structure of this Cationic complex [Ag(C26H16)]+ was derived. Finally, in the solid state, the complex [6]helicene – Silver hexafluoroantimonate – monohydrate (i.e., C26H16 – AgSbF6 – H2O), crystallizing in the monoclinic system with the centrosymmetric space group P21/c, was prepared and analyzed by X-ray crystallography.
Rajendra Rathore - One of the best experts on this subject based on the ideXlab platform.
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duplexiphane a polyaromatic receptor containing two adjoined δ shaped cavities for an efficient hopping of a single Silver Cation
Organic Letters, 2008Co-Authors: Susanna J Emond, Paromita Debroy, Rajendra RathoreAbstract:A simple synthesis of a polyaromatic receptor (i.e., duplexiphane) containing two adjoined Δ-shaped cavities is accomplished via an intramolecular (double) McMurry coupling, and its structure is established by X-ray crystallography. The binding of Silver Cation to duplexiphane showed that it binds only a single Silver Cation with significantly higher efficiency (>100 times) than a model compound containing only one π-prismand-like cavity, and the single Silver Cation hops intramolecularly between the two adjoined cavities in duplexiphane.
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convergent synthesis of alternating fluorene p xylene oligomers and delineation of the Silver Cation induced folding
Journal of the American Chemical Society, 2007Co-Authors: Vincent J Chebny, Rajendra RathoreAbstract:Convergent synthetic routes for the preparation of hitherto unknown fluorene-p-xylene oligomers (containing up to 10 fluorene moieties) from readily available starting materials are described. The ...
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a versatile and conformationally adaptable fluorene based receptor for efficient binding of Silver Cation
Journal of the American Chemical Society, 2005Co-Authors: Rajendra Rathore, Vincent J Chebny, Sameh H AbdelwahedAbstract:We have designed and synthesized a versatile fluorene-based receptor (1) in a one-pot reaction from readily available precursors, which adapts a deltaphane- or π-prismand-like conformer via a simple C−C bond rotation. Such a conformational adaptability of 1 allows it to bind a single Silver Cation with remarkable efficiency (K ∼ 15 000 M-1) as monitored by 1H NMR or UV−vis spectroscopy and further confirmed by competition experiments with tris[2.2.2]paracyclophane (or π-prismand 2) as well as a model compound 3 containing only one fluoranyl ring.
Koichi Komatsu - One of the best experts on this subject based on the ideXlab platform.
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Synthesis and Structure of a New Tetrakis(pentafluorophenyl)borate Salt of the Silver(I) Cation with Novel Trigonal Planar Tris(benzene) Coordination
Organometallics, 2005Co-Authors: Kohei Ogawa, Toshikazu Kitagawa, Shintaro Ishida, Koichi KomatsuAbstract:A new, analytically pure Silver(I) salt, Ag(C6H6)3+B(C6F5)4- (1), was prepared, and its structure determined by single-crystal X-ray crystallography. The geometry around the Silver atom in salt 1 is trigonal planar, which represents a novel coordination mode for a Silver(I) coordinated with three independent arene molecules. The three benzene molecules are bound to the Silver atom with estimated hapticities of η1.36, η1.31, and η1.44. No contact was found between the Silver Cation and the B(C6F5)4- anion.