Linked Life Data

19347919

Source:http://linkedlifedata.com/resource/pubmed/id/19347919

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
7
pubmed:dateCreated
2009-5-11
pubmed:abstractText
We report proton transfer in the complex H(3)N...HCl to form the ion pair NH(4)(+)Cl(-), which is favored inside the C(60) cage according to quantum chemical calculations. The results show that the NH(4)(+)Cl(-)@C(60) is stable with an interaction energy of -2.78 kcal mol(-1). Compared with the complex H(3)N...HCl without proton transfer, it is found that the C(60) cage plays the role of a catalyst for proton transfer. In NH(4)(+)Cl(-)@C(60) a negative charge area in the C(60) cage is near the cation NH(4)(+) whereas a positive charge area is near the anion Cl(-). Also, a confinement effect of the C(60) cage is noticed, as the endohedral structure of NH(4)(+)Cl(-) is more compact than the structure of NH(4)(+)Cl(-) in the gas-phase complex. These findings indicate that the catalysis by the C(60) cage comes from two effects: 1) electrostatic inducement between the C(60) cage and endohedral molecules and 2) the confinement effect that compresses endohedral molecular structures inside the C(60) cage. In the infrared spectrum, it is found that the confinement effect of the cage can cause large blue shifts of the N-H stretching vibrations in NH(4)(+)Cl(-)@C(60) compared with those in the NH(4)(+)Cl(-)...H(2)O complex.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
May
pubmed:issn
1439-7641
pubmed:author
pubmed:issnType
Electronic
pubmed:day
11
pubmed:volume
10
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
1112-6
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
Proton transfer in the complex H3N...HCl catalyzed by encapsulation into a C60 cage.
pubmed:affiliation
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.
pubmed:publicationType
Journal Article