Stacked Structure of the Glycine Dimer is More Stable than the Cyclic Planar Geometry with Two O-H...O Hydrogen Bonds: Concerted Action of Empirical, High-level Nonempirical ab initio, and Experimetal Studies.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F02%3A54020236" target="_blank" >RIV/61388955:_____/02:54020236 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Stacked Structure of the Glycine Dimer is More Stable than the Cyclic Planar Geometry with Two O-H...O Hydrogen Bonds: Concerted Action of Empirical, High-level Nonempirical ab initio, and Experimetal Studies.

Popis výsledku v původním jazyce

The potential energy surface of the glycine dimer was investigated by the molecular dynamics/quenching method. A new empirical potential largely based on the standard AMBER force field of Cornell et al., was introduced. It employs atomic polarizabilitiesand RESP/B3LYP/aug-cc-pVTZ atomic charges and well mimics the high-level ab initio PES of the glycine dimer. Surprisingly, the most stable structure of the glycine dimer determined with the EP1 potential does not correspond to the planar cyclic structure with two O-H-...O hydrogen bonds (C1) but to a stacked arrangement (S1). Due to fast (subnanosecond) cooling of the glycin dimer in the helium droplets, it is also suggested that a T-shaped local minimum can be preserved in the cluster.

Název v anglickém jazyce

Stacked Structure of the Glycine Dimer is More Stable than the Cyclic Planar Geometry with Two O-H...O Hydrogen Bonds: Concerted Action of Empirical, High-level Nonempirical ab initio, and Experimetal Studies.

Popis výsledku anglicky

The potential energy surface of the glycine dimer was investigated by the molecular dynamics/quenching method. A new empirical potential largely based on the standard AMBER force field of Cornell et al., was introduced. It employs atomic polarizabilitiesand RESP/B3LYP/aug-cc-pVTZ atomic charges and well mimics the high-level ab initio PES of the glycine dimer. Surprisingly, the most stable structure of the glycine dimer determined with the EP1 potential does not correspond to the planar cyclic structure with two O-H-...O hydrogen bonds (C1) but to a stacked arrangement (S1). Due to fast (subnanosecond) cooling of the glycin dimer in the helium droplets, it is also suggested that a T-shaped local minimum can be preserved in the cluster.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LN00A032" target="_blank" >LN00A032: Struktura a dynamika komplexních molekulových systémů a biomolekul</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2002

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry. A

ISSN

1089-5639

e-ISSN

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Svazek periodika

106

Číslo periodika v rámci svazku

N/A

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

11540-11549

Kód UT WoS článku

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EID výsledku v databázi Scopus

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