A theoretical perspective of the nature of hydrogen-bond types - the atoms in molecules approach
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F14%3A00429833" target="_blank" >RIV/61388963:_____/14:00429833 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1080/00268976.2013.850544" target="_blank" >http://dx.doi.org/10.1080/00268976.2013.850544</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/00268976.2013.850544" target="_blank" >10.1080/00268976.2013.850544</a>
Alternative languages
Result language
angličtina
Original language name
A theoretical perspective of the nature of hydrogen-bond types - the atoms in molecules approach
Original language description
Hydrogen bonds and their strength were analysed based on their X-H proton-donor bond properties and the parameters of the H-Y distance (Y proton acceptor). Strong, moderate and weak interactions in hydrogen-bond types were verified through the proton affinities of bases (PA), deprotanation enthalpies of acids (DPE) and the chemical shift (sigma). The aromaticity and anti-aromaticity were analysed by means of the NICS (0) (nucleus-independent chemical shift), NICS (1) and Delta NICS (0), Delta NICS (1) of hydrogen-bonded molecules. The strength of a hydrogen bond depends on the capacity of hydrogen atom engrossing into the electronegative acceptor atom. The correlation between the above parameters and their relations were discussed through curve fitting. Bader's theory of atoms in molecules has been applied to estimate the occurrence of hydrogen bonds through eight criteria reported by Popelier et al. The lengths and potential energy shifts have been found to have a strong negative line
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
12
Country of publishing house
GB - UNITED KINGDOM
Number of pages
15
Pages from-to
1609-1623
UT code for WoS article
000337161900001
EID of the result in the Scopus database
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