schliessen

Filtern

 

Bibliotheken

Understanding the Reactivity of Ion‐Encapsulated Fullerenes

The influence of the encapsulation of an ion inside the C fullerene cage on its exohedral reactivity was explored by means of DFT calculations. To this end, the Diels–Alder reaction between 1,3‐cyclohexadiene and M@C (M=Li, Na, K, Be, Mg, Al, and Cl) was studied and compared to the analogous process... Full description

Journal Title: Chemistry – A European Journal 16 August 2017, Vol.23(46), pp.11030-11036
Main Author: García‐Rodeja, Yago
Other Authors: Solà, Miquel , Bickelhaupt, F. Matthias , Fernández, Israel
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: ISSN: 0947-6539 ; E-ISSN: 1521-3765 ; DOI: 10.1002/chem.201701506
Zum Text:
SendSend as email Add to Book BagAdd to Book Bag
Staff View
recordid: wj10.1002/chem.201701506
title: Understanding the Reactivity of Ion‐Encapsulated Fullerenes
format: Article
creator:
  • García‐Rodeja, Yago
  • Solà, Miquel
  • Bickelhaupt, F. Matthias
  • Fernández, Israel
subjects:
  • Cations
  • Cycloaddition
  • Density Functional Calculations
  • Fullerenes
ispartof: Chemistry – A European Journal, 16 August 2017, Vol.23(46), pp.11030-11036
description: The influence of the encapsulation of an ion inside the C fullerene cage on its exohedral reactivity was explored by means of DFT calculations. To this end, the Diels–Alder reaction between 1,3‐cyclohexadiene and M@C (M=Li, Na, K, Be, Mg, Al, and Cl) was studied and compared to the analogous process involving the parent C fullerene. A significant enhancement of the Diels–Alder reactivity is found for systems having an endohedral cation, whereas a clear decrease in reactivity is observed when an anion is encapsulated in the C cage. The origins of this reactivity trend were quantitatively analyzed in detail by using the activation strain model of reactivity in combination with energy decomposition analysis. : The encapsulation of an ion inside the C fullerene cage has a tremendous impact on the exohedral reactivity of the C moiety. The origins of the observed reactivity trend (see figure) was quantitatively explored in detail by means of density functional calculations.
language: eng
source:
identifier: ISSN: 0947-6539 ; E-ISSN: 1521-3765 ; DOI: 10.1002/chem.201701506
fulltext: fulltext
issn:
  • 0947-6539
  • 09476539
  • 1521-3765
  • 15213765
url: Link


@attributes
ID386474873
RANK0.07
NO1
SEARCH_ENGINEprimo_central_multiple_fe
SEARCH_ENGINE_TYPEPrimo Central Search Engine
LOCALfalse
PrimoNMBib
record
control
sourcerecordid10.1002/chem.201701506
sourceidwj
recordidTN_wj10.1002/chem.201701506
sourcesystemOther
pqid1929383204
galeid500811918
display
typearticle
titleUnderstanding the Reactivity of Ion‐Encapsulated Fullerenes
creatorGarcía‐Rodeja, Yago ; Solà, Miquel ; Bickelhaupt, F. Matthias ; Fernández, Israel
ispartofChemistry – A European Journal, 16 August 2017, Vol.23(46), pp.11030-11036
identifier
subjectCations ; Cycloaddition ; Density Functional Calculations ; Fullerenes
descriptionThe influence of the encapsulation of an ion inside the C fullerene cage on its exohedral reactivity was explored by means of DFT calculations. To this end, the Diels–Alder reaction between 1,3‐cyclohexadiene and M@C (M=Li, Na, K, Be, Mg, Al, and Cl) was studied and compared to the analogous process involving the parent C fullerene. A significant enhancement of the Diels–Alder reactivity is found for systems having an endohedral cation, whereas a clear decrease in reactivity is observed when an anion is encapsulated in the C cage. The origins of this reactivity trend were quantitatively analyzed in detail by using the activation strain model of reactivity in combination with energy decomposition analysis. : The encapsulation of an ion inside the C fullerene cage has a tremendous impact on the exohedral reactivity of the C moiety. The origins of the observed reactivity trend (see figure) was quantitatively explored in detail by means of density functional calculations.
languageeng
source
version8
lds50peer_reviewed
links
openurl$$Topenurl_article
openurlfulltext$$Topenurlfull_article
search
creatorcontrib
0García‐Rodeja, Yago
1Solà, Miquel
2Bickelhaupt, F. Matthias
3Fernández, Israel
titleUnderstanding the Reactivity of Ion‐Encapsulated Fullerenes
descriptionThe influence of the encapsulation of an ion inside the C fullerene cage on its exohedral reactivity was explored by means of DFT calculations. To this end, the Diels–Alder reaction between 1,3‐cyclohexadiene and M@C (M=Li, Na, K, Be, Mg, Al, and Cl) was studied and compared to the analogous process involving the parent C fullerene. A significant enhancement of the Diels–Alder reactivity is found for systems having an endohedral cation, whereas a clear decrease in reactivity is observed when an anion is encapsulated in the C cage. The origins of this reactivity trend were quantitatively analyzed in detail by using the activation strain model of reactivity in combination with energy decomposition analysis. : The encapsulation of an ion inside the C fullerene cage has a tremendous impact on the exohedral reactivity of the C moiety. The origins of the observed reactivity trend (see figure) was quantitatively explored in detail by means of density functional calculations.
subject
0Cations
1Cycloaddition
2Density Functional Calculations
3Fullerenes
general
0English
110.1002/chem.201701506
2Wiley Online Library
sourceidwj
recordidwj10.1002/chem.201701506
issn
00947-6539
109476539
21521-3765
315213765
rsrctypearticle
creationdate2017
addtitle
0Chemistry – A European Journal
1Chem. Eur. J.
searchscope
0wj
1wiley
scope
0wj
1wiley
lsr30VSR-Enriched:[pqid, pages, galeid]
sort
titleUnderstanding the Reactivity of Ion‐Encapsulated Fullerenes
authorGarcía‐Rodeja, Yago ; Solà, Miquel ; Bickelhaupt, F. Matthias ; Fernández, Israel
creationdate20170816
facets
frbrgroupid-25588661831172992
frbrtype5
newrecords20170829
languageeng
creationdate2017
topic
0Cations
1Cycloaddition
2Density Functional Calculations
3Fullerenes
collectionWiley Online Library
prefilterarticles
rsrctypearticles
creatorcontrib
0García‐Rodeja, Yago
1Solà, Miquel
2Bickelhaupt, F. Matthias
3Fernández, Israel
jtitleChemistry – A European Journal
toplevelpeer_reviewed
delivery
delcategoryRemote Search Resource
fulltextfulltext
addata
aulast
0García‐Rodeja
1Solà
2Bickelhaupt
3Fernández
aufirst
0Yago
1Miquel
2F. Matthias
3Israel
au
0García‐Rodeja, Yago
1Solà, Miquel
2Bickelhaupt, F. Matthias
3Fernández, Israel
atitleUnderstanding the Reactivity of Ion‐Encapsulated Fullerenes
jtitleChemistry – A European Journal
risdate20170816
volume23
issue46
spage11030
epage11036
issn0947-6539
eissn1521-3765
genrearticle
ristypeJOUR
abstractThe influence of the encapsulation of an ion inside the C fullerene cage on its exohedral reactivity was explored by means of DFT calculations. To this end, the Diels–Alder reaction between 1,3‐cyclohexadiene and M@C (M=Li, Na, K, Be, Mg, Al, and Cl) was studied and compared to the analogous process involving the parent C fullerene. A significant enhancement of the Diels–Alder reactivity is found for systems having an endohedral cation, whereas a clear decrease in reactivity is observed when an anion is encapsulated in the C cage. The origins of this reactivity trend were quantitatively analyzed in detail by using the activation strain model of reactivity in combination with energy decomposition analysis. : The encapsulation of an ion inside the C fullerene cage has a tremendous impact on the exohedral reactivity of the C moiety. The origins of the observed reactivity trend (see figure) was quantitatively explored in detail by means of density functional calculations.
doi10.1002/chem.201701506
pages11030-11036
date2017-08-16