Can aromatic pi-clouds complex divalent germanium and tin compounds? A DFT study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F12%3A39895769" target="_blank" >RIV/00216275:25310/12:39895769 - isvavai.cz</a>

Výsledek na webu

<a href="http://pubs.acs.org/doi/abs/10.1021/om100903h" target="_blank" >http://pubs.acs.org/doi/abs/10.1021/om100903h</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/om100903h" target="_blank" >10.1021/om100903h</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Can aromatic pi-clouds complex divalent germanium and tin compounds? A DFT study

Popis výsledku v původním jazyce

The properties of various electron-deficient germylenes and stannylenes are investigated using density functional theory (DFT). The dominant electrophilic character of these divalent group IV compounds is demonstrated by computed DFT-based reactivity descriptors. Next, the interaction of selected model dihalogenated germylenes and stannylenes (GeX2 and SnX2, with X = F, Cl, Br, I) with a series of potential aromatic pi-donors is studied; computed classical donor acceptor sigma-interactions with strong Lewis bases serve as a reference. In addition, natural bond orbital analyses were performed in order to study the interactions at the orbital level, consistently indicating that the most important interaction for the pi-complexations is the overlap of theformal empty p-orbital on the germanium or the tin atom and the pi-orbitals of the aromatic rings. Additional information is obtained from the extent of charge transfer from the pi-donors toward the divalent tin and germanium compounds.

Název v anglickém jazyce

Can aromatic pi-clouds complex divalent germanium and tin compounds? A DFT study

Popis výsledku anglicky

The properties of various electron-deficient germylenes and stannylenes are investigated using density functional theory (DFT). The dominant electrophilic character of these divalent group IV compounds is demonstrated by computed DFT-based reactivity descriptors. Next, the interaction of selected model dihalogenated germylenes and stannylenes (GeX2 and SnX2, with X = F, Cl, Br, I) with a series of potential aromatic pi-donors is studied; computed classical donor acceptor sigma-interactions with strong Lewis bases serve as a reference. In addition, natural bond orbital analyses were performed in order to study the interactions at the orbital level, consistently indicating that the most important interaction for the pi-complexations is the overlap of theformal empty p-orbital on the germanium or the tin atom and the pi-orbitals of the aromatic rings. Additional information is obtained from the extent of charge transfer from the pi-donors toward the divalent tin and germanium compounds.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CA - Anorganická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/GA104%2F09%2F0829" target="_blank" >GA104/09/0829: Využití oxidu uhličitého jako C1 syntonu organických sloučenin za katalýzy sloučeninami kovů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

Organometallics

ISSN

0276-7333

e-ISSN

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Svazek periodika

31

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

13

Strana od-do

1605-1617

Kód UT WoS článku

000301331200006

EID výsledku v databázi Scopus

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