Paper Info
Title
Evolution of lone pair of excess electrons inside molecular cages with the deformation of the cage in e2@C60F60 systems.
Abstract
For unusual e(2)@C60F60 (I-h, D-6h, and D-5d) cage structures with two excess electrons, it is reported that not only the lone pair in singlet state but also two single excess electrons in triplet state can be encapsulated inside the C60F60 cages to form single molecular solvated dielectrons. The interesting relationship between the shape of the cage and the spin state of the system has revealed that ground states are singlet state for spherical shaped e(2)@C60F60 (I-h) and triplet states for short capsular shaped e(2)@C60F60 (D-6h) and long capsular shaped e(2)@C60F60 (D-5d), which shows a spin evolution from the singlet to triplet state with the deformation of the cage from spherical to capsular shape. For these excess electron systems, the three ground state structures have large vertical electron detachment energies (VDEs (I) of 1.720-2.283 eV and VDEs (II) of 3.959-5.288 eV), which shows their stabilities and suggests that the large C60F60 cage is the efficient container of excess electrons. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 2012-2021, 2011
Year
DOI
Venue
2011
10.1002/jcc.21792
JOURNAL OF COMPUTATIONAL CHEMISTRY
Keywords
Field
DocType
lone pair of excess electron,spin evolution,cage-like single molecular solvated dielectron,vertical electron detachment energy,container of excess electrons
Triplet state,Spin states,Spin-½,Ground state,Atomic physics,Computational chemistry,Chemistry,Lone pair,Cage,Singlet state,Electron
Journal
Volume
Issue
ISSN
32
9
0192-8651
Citations 
PageRank 
References 
0
0.34
1
Authors
6
Name
Order
Citations
PageRank
Yinfeng Wang16113.10
Wei Chen2314.98
Guang-Tao Yu322.06
Zhi-Ru Li463.67
Di Wu556.02
Chia-Chung Sun62417.57