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| Description
| - The project represents a joint experimental and theoretical approach to studies of generation, stability and reactivity of dications CHX++ (X=F, Br, OH, SH, NH2). The aim is establishing a general model of substituent effects in dications by means of systematic investigation of the influence of substituents X on properties of dications CHX++. Experimental part will provide information on energy of excited states, on individual products of chemical reactions CHX++ + D2 and on the dynamics of charge transfer and chemical reactions. The results will be compared with ab-initio calculations of structure and energy of dications in the ground and excited states. The relevant parts of potential energy surfaces will be constructed for systems selected according to the results of experiments. Classical trajectories will be calculated on the surface and this will lead to the determination of reaction yields for individual channels and of the dynamics of a system in question. (en)
- Projekt spojuje experimentální a teoretický přístup k studiu tvorby, stability a reaktivity molekulových dikationtů CHX++(X=F, Cl, Br, OH, SH, HN2). Cílem je vytvoření obecného modelu substitučních efektů u dikationtů pomocí systematického výzkumu vlivu substituentů X na vlastnosti dikationtů CHX++. Experimentální výsledky poskytnou informace o energii escitovaných stavů dikationtů, o jednotlivých produktech chemických reakcí CHX++ s D2 a o dynamice přenosu náboje a chemických reakcí. Výsledky budou porovnány s ab-initio výpočty struktur a energií dikationtů v základním a excitovaných stavech. Na základě výsledků experimentu budou vybrány systémy, pro které bude sestavena relevantní část hyperplochy potenciální energie. Na hyperploše budou počítány klasické trajektorie, jejichž vyhodnocením získáne relativní výtěžky jednotlivých reakcí a informace o dynamice daného systému.
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| Title
| - Reactions of Molecular Dications HCX++ (X = F, Cl, Br, OH, SH, NH2): Theoretical and Experimental Investigation (en)
- Reakce molekulových dikationtů CHX++ (X = F, Cl, Br, OH, SH, NH2): teoretický a experimentální výzkum
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| skos:notation
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| http://linked.open...avai/cep/aktivita
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| http://linked.open...kovaStatniPodpora
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| http://linked.open...ep/celkoveNaklady
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| http://linked.open...datumDodatniDoRIV
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| http://linked.open...i/cep/druhSouteze
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| http://linked.open...ep/duvernostUdaju
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| http://linked.open.../cep/fazeProjektu
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| http://linked.open...ai/cep/hlavniObor
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| http://linked.open...hodnoceniProjektu
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| http://linked.open...vai/cep/kategorie
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| http://linked.open.../cep/klicovaSlova
| - multiply charged ions; dynamics of charge transfer and chemical reactions; reactions in crossed beams; ab-initio calculations; substitution effect (en)
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| http://linked.open...ep/partnetrHlavni
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| http://linked.open...inujicichPrijemcu
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| http://linked.open...cep/pocetPrijemcu
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| http://linked.open...ocetSpoluPrijemcu
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| http://linked.open.../pocetVysledkuRIV
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| http://linked.open...enychVysledkuVRIV
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| http://linked.open...okUkonceniPodpory
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| http://linked.open...okZahajeniPodpory
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| http://linked.open...iciPoslednihoRoku
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| http://linked.open...atUdajeProjZameru
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| http://linked.open.../vavai/cep/soutez
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| http://linked.open...usZobrazovaneFaze
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| http://linked.open...ai/cep/typPojektu
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| http://linked.open...jektu+dodavatelem
| - We have introduced a new reactivity model for hydrogen-containing dications and discovered a new type of coupling reaction for the growth of hydrocarbon dications in the presence of acetylene. The results are documented in 16 publications and a review. (en)
- Zavedli jsme nový model reaktivity dikationtů obsahujících vodík a objevili jsme nový typ reakcí, při nichž uhlovodíkové dikationty reagují s acetylenem za tvorby vyšších uhlovodíkových dikationtů. Výsledky jsou zdokumentovány v 16 publikacích a review. (cs)
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| http://linked.open...tniCyklusProjektu
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| http://linked.open.../cep/klicoveSlovo
| - ab-initio calculations
- reactions in crossed beams
- multiply charged ions
- dynamics of charge transfer and chemical reactions
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| is http://linked.open...vavai/riv/projekt
of | - Surface-induced dissociation and reactions of dications and cations: Collisions of dications C7H82+, C7H72+, and C7H62+ and a comparison with the respective cations C7D8+ and C7H7+
- Dynamics of chemical and charge transfer reactions of molecular dications: VI reactions of C4H32+ with Kr, Xe, H-2, N-2, NO, NH3, C2H2, and CH4
- Competition of proton and electron transfers in gas-phase reactions of hydrogen-containing dications CHX2+ (X = F, Cl, Br, I) with atoms, nonpolar and polar molecules
- Surface-induced dissociation and reactions of cations and dications C7H8 center dot+/2+, C7H7+/center dot 2+ and C7H62+: Dependence of mass spectra of product ions on incident energy of the projectiles
- A Theoretical Study of the Ground and Excited States of the CHCl2+ Dication and the CHCl+ Cation.
- An ab initio Study of the Potential Energy Surface of the Reaction CHCl2+ + H2 and Comparison with Experimental Data.
- Bond-forming reactions of molecular dications as a new route to polyaromatic hydrocarbons
- Low-temperature activation of methane: It also works without a transition metal
- Energetics of fragmentation of indene dication from photoionization experiments
- Reactivity of the CHBr2+ dication towards krypton and molecular hydrogen
- Dissociation routes of protonated toluene probed by infrared spectroscopy in the gas phase
- Bimolecular reactions of molecular dications: reactivity paradigms and bond-forming processes
- Bond-formation versus electron transfer: C–C-Coupling reactions of hydrocarbon dications with benzene
- On a possible growth mechanism for polycyclic aromatic hydrocarbon dications: C7H62++C2H2
- Gas-Phase Fragmentation Behavior of Vanadium(V) Complexes Containing one Molecule of a C4-Dicarboxylic Acid
- Chiral superbases: The proton affinities of 1- and 2-aza[6]helicene in the gas phase
- Substituent effects on the second ionization energies of hydroxy- and methoxy benzenes
- Doubly protonated 1,3,5-trimethylenebenzene (C9H112+) and homologous C7H72+ and C8H92+ dications: structures and unimolecular fragmentation patterns
- Intrinsic mechanisms of oxidation reactions as revealed by gas-phase experiments
- Dynamics of Chemical and Charge Transfer Reactions of Molecular Dications: Part V. An Experimental and Theoretical Study of Reactions between CHCl2+ and Ar, Kr and Xe.
- Dynamics of Chemical and Charge Transfer Reactions of Molecular Dications: IV. Proton Transfer and Reactions of Dication Isomers in the CHCl2+ +D2 System.
- Does Ionized Diacetylene have a Positive Proton Affinity?
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| is http://linked.open...vavai/cep/projekt
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