Insights from Domain-Averaged Fermi Hole (DAFH) Analysis and Multicenter Bond Indices into the Nature of Be(0) Bonding.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F17%3A00477207" target="_blank" >RIV/67985858:_____/17:00477207 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1007/s11224-017-0914-2" target="_blank" >http://dx.doi.org/10.1007/s11224-017-0914-2</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s11224-017-0914-2" target="_blank" >10.1007/s11224-017-0914-2</a>
Alternative languages
Result language
angličtina
Original language name
Insights from Domain-Averaged Fermi Hole (DAFH) Analysis and Multicenter Bond Indices into the Nature of Be(0) Bonding.
Original language description
The nature of the bonding interactions in the recently synthetized stable neutral complex of so-called zero-valent beryllium (i.e. formally Be(0)) have been investigated using two theoretical methodologies, namely the analysis of domain-averaged Fermi holes (DAFHs) and of multicenter bond indices. It is shown that both of these types of analysis basically corroborate the theoretical model suggested in the original study to explain the stability of the complex (except for a more realistic specification of the actual valence state of the Be atom). Nevertheless, as well as confirming the anticipated dominance of three-center two-electron PI bonding in the central C−Be−C fragment, reinforced by the existence of two donor-acceptor Be−C bonds, a more detailed scrutiny of the multicenter bond indices also revealed somewhat unexpected features which suggest also the existence of delocalized 3c−4e bonding in the C−Be−C skeleton.
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
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
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
Structural Chemistry
ISSN
1040-0400
e-ISSN
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Volume of the periodical
28
Issue of the periodical within the volume
4
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
1033-1043
UT code for WoS article
000404241800012
EID of the result in the Scopus database
2-s2.0-85009844468