Reactions of experimentally known closo-C2B8H10 with bases. A computational study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F20%3A00533158" target="_blank" >RIV/61388963:_____/20:00533158 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388980:_____/20:00533158

Výsledek na webu

<a href="http://hdl.handle.net/11104/0311630" target="_blank" >http://hdl.handle.net/11104/0311630</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/cryst10100896" target="_blank" >10.3390/cryst10100896</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Reactions of experimentally known closo-C2B8H10 with bases. A computational study

Popis výsledku v původním jazyce

On the basis of the direct transformations of closo-1,2-C2 B8 H10 with OH(−) and NH3 to arachno-1,6,9-OC2 B8 H(−)13 and arachno-1,6,9-NC2 B8 H13, respectively, which were experimentally observed, the DFT computational protocol was used to examine the corresponding reaction pathways. This work is thus a computational attempt to describe the formations of 11-vertex arachno clusters that are formally derived from the hypothetical closo-B13 H(2−)13. Moreover, such a protocol successfully described the formation of arachno-4,5-C2 B6 H(−)11 as the very final product of the first reaction. Analogous experimental transformations of closo-1,6-C2 B8 H10 and closo-1,10-C2 B8 H10, although attempted, were not successful. However, their transformations were explored through computations.

Název v anglickém jazyce

Reactions of experimentally known closo-C2B8H10 with bases. A computational study

Popis výsledku anglicky

On the basis of the direct transformations of closo-1,2-C2 B8 H10 with OH(−) and NH3 to arachno-1,6,9-OC2 B8 H(−)13 and arachno-1,6,9-NC2 B8 H13, respectively, which were experimentally observed, the DFT computational protocol was used to examine the corresponding reaction pathways. This work is thus a computational attempt to describe the formations of 11-vertex arachno clusters that are formally derived from the hypothetical closo-B13 H(2−)13. Moreover, such a protocol successfully described the formation of arachno-4,5-C2 B6 H(−)11 as the very final product of the first reaction. Analogous experimental transformations of closo-1,6-C2 B8 H10 and closo-1,10-C2 B8 H10, although attempted, were not successful. However, their transformations were explored through computations.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA19-17156S" target="_blank" >GA19-17156S: Chemie globulárních uhlovodíků s B-klastrovým jádrem uvnitř methylovaného obalu</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

Crystals

ISSN

2073-4352

e-ISSN

—

Svazek periodika

10

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

12

Strana od-do

896

Kód UT WoS článku

000584112200001

EID výsledku v databázi Scopus

2-s2.0-85092095947