The nature of hydrogen bonding in R-2(2)(8) crystal motifs - a computational exploration
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F14%3A00438384" target="_blank" >RIV/61388963:_____/14:00438384 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1080/00268976.2014.937780" target="_blank" >http://dx.doi.org/10.1080/00268976.2014.937780</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/00268976.2014.937780" target="_blank" >10.1080/00268976.2014.937780</a>
Alternative languages
Result language
angličtina
Original language name
The nature of hydrogen bonding in R-2(2)(8) crystal motifs - a computational exploration
Original language description
R-2(2)(8), a commonly occurring motif in organic crystals, has been examined here through ab initio and density functional theory (DFT) methods. The 11 R-2(2)(8) motifs reported by Allen etal. have been classified into five types; their structural features, hydrogen-bonding patterns and the kind of interactions stabilising these motifs have been studied. Results reveal that the electronegativity of donor atoms plays a major role in directing the hydrogen bonds, whereas their positions in the motif havebeen found to be less important. Quantum theory of atoms in molecules (QTAIM) and reduced density gradient-based non-covalent-interaction analyses have been used to understand the weak interactions between monomers. Homonuclear interactions within the motifs have been found to be stronger with higher covalent character at the bond critical points than heteronuclear interactions. In addition, a localised molecular orbital energy decomposition analysis (LMOEDA) has been accomplished to pro
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
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Molecular Physics
ISSN
0026-8976
e-ISSN
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Volume of the periodical
112
Issue of the periodical within the volume
24
Country of publishing house
GB - UNITED KINGDOM
Number of pages
11
Pages from-to
3195-3205
UT code for WoS article
000345832300011
EID of the result in the Scopus database
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