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.
The result's identifiers
Result code in 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>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
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.
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/LN00A032" target="_blank" >LN00A032: Structure and dynamics of complex molecular systems and biomolecules</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2002
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry. A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
106
Issue of the periodical within the volume
N/A
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
11540-11549
UT code for WoS article
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EID of the result in the Scopus database
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