Insights from Domain-Averaged Fermi Hole (DAFH) Analysis and Multicenter Bond Indices into the Nature of Be(0) Bonding.

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Insights from Domain-Averaged Fermi Hole (DAFH) Analysis and Multicenter Bond Indices into the Nature of Be(0) Bonding.

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Insights from Domain-Averaged Fermi Hole (DAFH) Analysis and Multicenter Bond Indices into the Nature of Be(0) Bonding.

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Structural Chemistry

ISSN

1040-0400

e-ISSN

—

Svazek periodika

28

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

1033-1043

Kód UT WoS článku

000404241800012

EID výsledku v databázi Scopus

2-s2.0-85009844468