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231224s2011 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21792
|2 doi
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|a pubmed25n0691.xml
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|a (NLM)21469164
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|a DE-627
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|a eng
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|a Wang, Yin-Feng
|e verfasserin
|4 aut
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|a Evolution of lone pair of excess electrons inside molecular cages with the deformation of the cage in e2C60F60 systems
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|c 2011
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 24.08.2011
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|a Date Revised 26.04.2011
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a Copyright © 2011 Wiley Periodicals, Inc.
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|a For unusual e(2)C(60)F(60)(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 C(60)F(60) 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)@C(60)F(60)(I(h)) and triplet states for short capsular shaped e(2)@C(60)F(60)(D(6h)) and long capsular shaped e(2)@C(60)F(60)(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 C(60)F(60) cage is the efficient container of excess electrons
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a C60 carboxyfullerene
|2 NLM
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|a Carboxylic Acids
|2 NLM
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|a Fullerenes
|2 NLM
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|a Chen, Wei
|e verfasserin
|4 aut
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|a Yu, Guang-Tao
|e verfasserin
|4 aut
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|a Li, Zhi-Ru
|e verfasserin
|4 aut
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|a Wu, Di
|e verfasserin
|4 aut
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|a Sun, Chia-Chung
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 32(2011), 9 vom: 15. Juli, Seite 2012-21
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
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|g volume:32
|g year:2011
|g number:9
|g day:15
|g month:07
|g pages:2012-21
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|u http://dx.doi.org/10.1002/jcc.21792
|3 Volltext
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