Pnictogen bonding in pyrazine center dot PnX(5) (Pn = P, As, Sb and X = F, Cl, Br) complexes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F17%3A39911346" target="_blank" >RIV/00216275:25310/17:39911346 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/17:00481817 RIV/61989592:15310/17:73584456
Result on the web
<a href="http://dx.doi.org/10.1007/s00894-017-3502-x" target="_blank" >http://dx.doi.org/10.1007/s00894-017-3502-x</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00894-017-3502-x" target="_blank" >10.1007/s00894-017-3502-x</a>
Alternative languages
Result language
angličtina
Original language name
Pnictogen bonding in pyrazine center dot PnX(5) (Pn = P, As, Sb and X = F, Cl, Br) complexes
Original language description
This paper presents a study of pnictogen bonding in a series of pyrazinea center dot PnX(5) (Pn = P, As, Sb and X = F, Cl, Br) complexes. The whole series was studied computationally. Moreover, the pyrazine complexes with PCl5 and SbCl5 were prepared and characterized experimentally. It was found that the Pn-N distances are only slightly elongated when compared to the sum of covalent radii. The conformation of PnX(5) changed considerably upon the complex formation, which resulted in a significant change of the dipole moment of the PnX(5) fragment and a considerably more positive sigma-hole on the pnictogen atom. Finally, interaction energies were decomposed in order to provide a deeper insight into the nature of the studied pnictogen-bonded complexes.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10402 - Inorganic and nuclear chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2017
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 Molecular Modeling
ISSN
1610-2940
e-ISSN
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Volume of the periodical
23
Issue of the periodical within the volume
11
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
9
Pages from-to
"328-1"-"328-9"
UT code for WoS article
000414178000001
EID of the result in the Scopus database
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