| Attributes | Values |
|---|
| rdf:type
| |
| Description
| - Theoretical study of the acetic acid dimer, its microhydration and its behavior in water and chloroform solution was performed. To characterize the system, we adopted ab initio methods at the DFT and RI MP2 (the resolution of the identity approximation MP2) levels for the gas-phase calculations, PCM (polarizable continuum model) approximation using the polarizable conductor calculation model (COSMO) for description of solvent, and constant energy (NVE) and constant temperature (NVT) molecular dynamics simulations for gas phase and explicit solvent calculations, respectively. The cyclic structure of the acetic acid dimer is the most stable in the gas phase only. During microhydration, the water molecules are incorporated in the dimer leading to water-separated structures. This conclusion is based on ab initio quantum chemical calculations, as well as on molecular dynamics simulations. The fact that the cyclic structure does not appear in water solution is in agreement.
- Theoretical study of the acetic acid dimer, its microhydration and its behavior in water and chloroform solution was performed. To characterize the system, we adopted ab initio methods at the DFT and RI MP2 (the resolution of the identity approximation MP2) levels for the gas-phase calculations, PCM (polarizable continuum model) approximation using the polarizable conductor calculation model (COSMO) for description of solvent, and constant energy (NVE) and constant temperature (NVT) molecular dynamics simulations for gas phase and explicit solvent calculations, respectively. The cyclic structure of the acetic acid dimer is the most stable in the gas phase only. During microhydration, the water molecules are incorporated in the dimer leading to water-separated structures. This conclusion is based on ab initio quantum chemical calculations, as well as on molecular dynamics simulations. The fact that the cyclic structure does not appear in water solution is in agreement. (en)
- Byla provedena teoretická studie dimeru kyseliny octové, jeho mikrohydratace, a jeho chování ve vodném a chloroformovém roztoku. K charakterizaci systému jsme použili an initio výpočty na úrovni DFT a RIMP2 (aproximace rozlišení identity MP2) pro plynnou fázi, PCM (model polarizovaného kontinua) aproximace používající výpočetního modelu polarizovaného vodiče pro popis rozpouštědla, a molekulárně dynamická simulace za konstantní energie (NVE) pro výpočty v plynné fázi, a za konstantní teploty (NVT) pro experimentální výpočty rozpouštědla. Cyklická struktura dimeru kyseliny octové je nejstabilnější pouze v plynné fázi. Při mikrohydrataci jsou molekuly vody inkorporovány do dimeru, což vede ke strukturám se separovanou vodou. Tento závěr spočívá na ab initio kvantově chemických výpočtech a na molekulárně dynamických simulacích. Fakt, že cyklická struktura se neobjevuje ve vodném roztoku je v souhlase s dřívějšími teoretickými a experimentálními výsledky. (cs)
|
| Title
| - Dimer kyseliny octové v plynné fázi, nepolárním rozpouštědle, mikrohydratovaném prostředí a ve zředěné a koncentrované kyselině octové: ab initio kvantově chemické a molekulově dynamické simulace (cs)
- Acetic Acid Dimer in the Gas Phase, Nonpolar Solvent, Microhydrated Environment, and Dilute and Concentrated Acetic Acid: Ab initio Quantum Chemical and Molecular Dynamics Simulations
- Acetic Acid Dimer in the Gas Phase, Nonpolar Solvent, Microhydrated Environment, and Dilute and Concentrated Acetic Acid: Ab initio Quantum Chemical and Molecular Dynamics Simulations (en)
|
| skos:prefLabel
| - Dimer kyseliny octové v plynné fázi, nepolárním rozpouštědle, mikrohydratovaném prostředí a ve zředěné a koncentrované kyselině octové: ab initio kvantově chemické a molekulově dynamické simulace (cs)
- Acetic Acid Dimer in the Gas Phase, Nonpolar Solvent, Microhydrated Environment, and Dilute and Concentrated Acetic Acid: Ab initio Quantum Chemical and Molecular Dynamics Simulations
- Acetic Acid Dimer in the Gas Phase, Nonpolar Solvent, Microhydrated Environment, and Dilute and Concentrated Acetic Acid: Ab initio Quantum Chemical and Molecular Dynamics Simulations (en)
|
| skos:notation
| - RIV/61388955:_____/03:00107679!RIV/2005/AV0/A54005/N
|
| http://linked.open.../vavai/riv/strany
| |
| http://linked.open...avai/riv/aktivita
| |
| http://linked.open...avai/riv/aktivity
| - P(LN00A032), Z(AV0Z4040901)
|
| http://linked.open...iv/cisloPeriodika
| |
| http://linked.open...vai/riv/dodaniDat
| |
| http://linked.open...aciTvurceVysledku
| |
| http://linked.open.../riv/druhVysledku
| |
| http://linked.open...iv/duvernostUdaju
| |
| http://linked.open...titaPredkladatele
| |
| http://linked.open...dnocenehoVysledku
| |
| http://linked.open...ai/riv/idVysledku
| - RIV/61388955:_____/03:00107679
|
| http://linked.open...riv/jazykVysledku
| |
| http://linked.open.../riv/klicovaSlova
| - carboxylic-acids; orbital calculations; aqueous-solution (en)
|
| http://linked.open.../riv/klicoveSlovo
| |
| http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
|
| http://linked.open...ontrolniKodProRIV
| |
| http://linked.open...i/riv/nazevZdroje
| - Journal of Physical Chemistry
|
| http://linked.open...in/vavai/riv/obor
| |
| http://linked.open...ichTvurcuVysledku
| |
| http://linked.open...cetTvurcuVysledku
| |
| http://linked.open...vavai/riv/projekt
| |
| http://linked.open...UplatneniVysledku
| |
| http://linked.open...v/svazekPeriodika
| |
| http://linked.open...iv/tvurceVysledku
| - Hobza, Pavel
- Vacek, Jaroslav
- Chocholoušová, Jana
|
| http://linked.open...n/vavai/riv/zamer
| |
| issn
| |
| number of pages
| |
![[RDF Data]](/fct/images/sw-rdf-blue.png)
![[cxml]](/fct/images/cxml_doc.png)
![[csv]](/fct/images/csv_doc.png)
![[text]](/fct/images/ntriples_doc.png)
![[turtle]](/fct/images/n3turtle_doc.png)
![[ld+json]](/fct/images/jsonld_doc.png)
![[rdf+json]](/fct/images/json_doc.png)
![[rdf+xml]](/fct/images/xml_doc.png)
![[atom+xml]](/fct/images/atom_doc.png)
![[html]](/fct/images/html_doc.png)