N-H...F Improper Blue-Shifting H-Bond.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F02%3A54020169" target="_blank" >RIV/61388955:_____/02:54020169 - 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
N-H...F Improper Blue-Shifting H-Bond.
Original language description
The MP2/6-31G** calculations reveal a different pattern of H-bonding in F2NH...Y (Y = FH, OH2, NH2) complexes. Whereas the blue-shifted H-bonding was found for F2NH...FH complex (the first known case of N-H...Y improper blue-shifting H-bonding), standardH-bonding exists for F2NH...OH, and F2NH...NH, complexes. A different character of H-bonding is explained by natural bond orbital analysis showing a systematic increase of electron density in the sigma* antibonding orbital of the N-H bond as well as inthe lone-electron pairs of fluorine atoms of proton the acceptor. Whereas the former effect leads to elongation of the N-H bond and a red shift of N-H stretch frequency, the latter effect gives the opposite, that is, contraction of the N-H bond and a blue shift of N-H stretch frequency. Existence of a red- or blue-shifted H-bonding is explained by the dominance of the former or latter effect.
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/IAA4040904" target="_blank" >IAA4040904: Potential energy surfaces and free energy surfaces of floppy systems</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
International Journal of Quantum Chemistry
ISSN
0020-7608
e-ISSN
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Volume of the periodical
90
Issue of the periodical within the volume
3
Country of publishing house
US - UNITED STATES
Number of pages
4
Pages from-to
1071-1074
UT code for WoS article
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EID of the result in the Scopus database
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