|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM217939864 |
| 003 |
DE-627 |
| 005 |
20231224035228.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231224s2012 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.23018
|2 doi
|
| 028 |
5 |
2 |
|a pubmed24n0726.xml
|
| 035 |
|
|
|a (DE-627)NLM217939864
|
| 035 |
|
|
|a (NLM)22610941
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Yang, Hongfang
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Multi-zinc-expanded graphene patches
|b tetraradical versus diradical character
|
| 264 |
|
1 |
|c 2012
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Completed 10.06.2013
|
| 500 |
|
|
|a Date Revised 18.06.2012
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a Copyright © 2012 Wiley Periodicals, Inc.
|
| 520 |
|
|
|a Three classes of multi-Zn-expanded graphene patches in different shapes are computationally designed through introducing a Zn chain into the corresponding middle benzenoid chain. Both density functional theory and complete active space self-consistent field calculations predict that molecules of nnn-quasi-linear and nnn-slightly bent series have the open-shell broken-symmetry (BS) singlet diradical ground states, whereas those of n(n+1)n species possess quintet tetraradical as their ground state and become open-shell BS singlet tetraradicals when they are in a higher energy state. These results offer the first theoretical attempt to introduce multi-Zn into the small graphene patches to form Zn-expanded graphene patches, leading them to polyradical structures. This work provides an executable strategy to yield molecules which have stable polyradicaloid character and enhanced electronic properties of multi-Zn-expanded graphene patches
|
| 650 |
|
4 |
|a Journal Article
|
| 700 |
1 |
|
|a Song, Qisheng
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Song, Xinyu
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Bu, Yuxiang
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 33(2012), 21 vom: 05. Aug., Seite 1773-80
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:33
|g year:2012
|g number:21
|g day:05
|g month:08
|g pages:1773-80
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.23018
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 33
|j 2012
|e 21
|b 05
|c 08
|h 1773-80
|