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| Description
| - Elektronická a vibrační spektra 1:1 klastrů 2-aminopyridinu (AP) s amoniakem byla měřena IR/R2PI vibrační spektroskopií za použití dvoufotonové ionizace (R2PI). Výpočty metodou funkcionální hustoty byly provedeny pro identifikaci struktur a přiřazení vibračních spekter v NH valenční oblasti. Byly identifikovány dva isomery s nejnižší energií. V isomeru I, který má strukturu s nejnižší globální energií, amoniak vytváří silnou vodíkovou vazbu s aminoskupinou a slabou vazbu s aromatickým dusíkem. Vibrace skupin tvořících tuto vodíkovou vazbu vykazují červený posum 110 cm-1 pro donatovou N-H vazbu v aminoskupině a 69cm-1 pro donatovou N-H vazbu v amoniaku. Degenerace dvou asymetrických vibrací amoniaku s pásy u 3438 a 3406 cm-1 je v klastru odstraněna. V isomeru II vytváří a amoniak vodíkovou vazbu k skupině N-H směřující od aromatického dusíku.tato vazba je slabší než odpovídající vazba v isomeru I. Valenční vibrace N-H vázané vodíkem vykazuje v aminoskupině červený posun 66 cm-1, kd... (cs)
- The electronic and vibrational spectra of the 1: 1 clusters of 2-aminopyridine (2AP) with ammonia have been measured using resonant two-photon ionization (R2PI) and IR/R2PI vibrational spectroscopy. Density functional theory calculations were performed to identify structures and assign the vibrational spectra in the NH stretch region. The two lowest-energy isomers have been identified. In isomer 1, which is the global minimum energy structure, ammonia forms a strong H bond with the amino group and a weak one with the aromatic nitrogen. The vibrations of the groups involved in this H bonding exhibit red shifts of I 10 cm(-1) for the donating amino N-H and of 69 cm(-1) for the donating N-H group of ammonia. The degeneracy of the two asymmetrical vibrations of ammonia is removed in the cluster, with the corresponding bands at 3438 and 3406 cm(-1). In isomer 11 ammonia forms an H bond to the N-H group which points away from the aromatic nitrogen.
- The electronic and vibrational spectra of the 1: 1 clusters of 2-aminopyridine (2AP) with ammonia have been measured using resonant two-photon ionization (R2PI) and IR/R2PI vibrational spectroscopy. Density functional theory calculations were performed to identify structures and assign the vibrational spectra in the NH stretch region. The two lowest-energy isomers have been identified. In isomer 1, which is the global minimum energy structure, ammonia forms a strong H bond with the amino group and a weak one with the aromatic nitrogen. The vibrations of the groups involved in this H bonding exhibit red shifts of I 10 cm(-1) for the donating amino N-H and of 69 cm(-1) for the donating N-H group of ammonia. The degeneracy of the two asymmetrical vibrations of ammonia is removed in the cluster, with the corresponding bands at 3438 and 3406 cm(-1). In isomer 11 ammonia forms an H bond to the N-H group which points away from the aromatic nitrogen. (en)
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| Title
| - Structure and Hydrogen Bonding of Different Isomers of 2-Aminopyridine.NH3 Studied by IR/R2PI Spectroscopy
- Struktura a vodíková vazba různých isomerů 2-aminopyridin . NH3 studovaná IR/R2PI spektroskopií (cs)
- Structure and Hydrogen Bonding of Different Isomers of 2-Aminopyridine.NH3 Studied by IR/R2PI Spectroscopy (en)
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| skos:prefLabel
| - Structure and Hydrogen Bonding of Different Isomers of 2-Aminopyridine.NH3 Studied by IR/R2PI Spectroscopy
- Struktura a vodíková vazba různých isomerů 2-aminopyridin . NH3 studovaná IR/R2PI spektroskopií (cs)
- Structure and Hydrogen Bonding of Different Isomers of 2-Aminopyridine.NH3 Studied by IR/R2PI Spectroscopy (en)
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| skos:notation
| - RIV/61388955:_____/04:00101141!RIV/2005/AV0/A54005/N
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| http://linked.open.../vavai/riv/strany
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
| - P(LN00A032), Z(AV0Z4040901)
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| http://linked.open...iv/cisloPeriodika
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
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| http://linked.open...ai/riv/idVysledku
| - RIV/61388955:_____/04:00101141
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| http://linked.open...riv/jazykVysledku
| |
| http://linked.open.../riv/klicovaSlova
| - infrared depletion spectroscopy; clusters; gas-phase (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
| - Journal of Physical Chemistry
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| http://linked.open...in/vavai/riv/obor
| |
| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
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| http://linked.open...vavai/riv/projekt
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| http://linked.open...UplatneniVysledku
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| http://linked.open...v/svazekPeriodika
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| http://linked.open...iv/tvurceVysledku
| - Nachtigall, Petr
- Brutschy, B.
- Wu, R.
- Vaupel, S.
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| http://linked.open...n/vavai/riv/zamer
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| issn
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| number of pages
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