Quantum Mechanical Design and Structures of Hexanuclear Sandwich Complex and Its Multidecker Sandwich Clusters (Li6)n([18]Annulene)n+1 (n = 1–3)
Publication type: Journal Article
Publication date: 2012-09-04
scimago Q2
wos Q2
SJR: 0.634
CiteScore: 4.8
Impact factor: 2.8
ISSN: 10895639, 15205215
PubMed ID:
22873344
Physical and Theoretical Chemistry
Abstract
By means of density functional theory, a hexanuclear sandwich complex [18]annulene-Li6-[18]annulene which consists of a central Li6 hexagon ring and large face-capping ligands, [18]annulene, is designed and investigated. The large interaction energy and HOMO-LUMO gap suggest that this novel charge-separated complex is highly stable and may be experimentally synthesized. In addition, the stability found in the [18]annulene-Li6-[18]annulene complex extends to multidecker sandwich clusters (Li6)n([18]annulene)n+1 (n = 2-3). The energy gain upon addition of a [18]annulene-Li6 unit to (Li6)n-1([18]annulene)n is pretty large (96.97-98.22 kcal/mol), indicating that even larger multideckers will also be very stable. Similar to ferrocene, such a hexanuclear sandwich complex could be considered as a versatile building block to find potential applications in different areas of chemistry, such as nanoscience and material science.
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Total citations:
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Wang S. et al. Quantum Mechanical Design and Structures of Hexanuclear Sandwich Complex and Its Multidecker Sandwich Clusters (Li6)n([18]Annulene)n+1 (n = 1–3) // Journal of Physical Chemistry A. 2012. Vol. 116. No. 36. pp. 9189-9196.
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Wang S., Li Y., Wu D., Wang Y., Li Z. Quantum Mechanical Design and Structures of Hexanuclear Sandwich Complex and Its Multidecker Sandwich Clusters (Li6)n([18]Annulene)n+1 (n = 1–3) // Journal of Physical Chemistry A. 2012. Vol. 116. No. 36. pp. 9189-9196.
Cite this
RIS
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TY - JOUR
DO - 10.1021/jp306749a
UR - https://doi.org/10.1021/jp306749a
TI - Quantum Mechanical Design and Structures of Hexanuclear Sandwich Complex and Its Multidecker Sandwich Clusters (Li6)n([18]Annulene)n+1 (n = 1–3)
T2 - Journal of Physical Chemistry A
AU - Wang, Shu-Jian
AU - Li, Ying
AU - Wu, Di
AU - Wang, Yin-Feng
AU - Li, Zhi-Ru
PY - 2012
DA - 2012/09/04
PB - American Chemical Society (ACS)
SP - 9189-9196
IS - 36
VL - 116
PMID - 22873344
SN - 1089-5639
SN - 1520-5215
ER -
Cite this
BibTex (up to 50 authors)
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@article{2012_Wang,
author = {Shu-Jian Wang and Ying Li and Di Wu and Yin-Feng Wang and Zhi-Ru Li},
title = {Quantum Mechanical Design and Structures of Hexanuclear Sandwich Complex and Its Multidecker Sandwich Clusters (Li6)n([18]Annulene)n+1 (n = 1–3)},
journal = {Journal of Physical Chemistry A},
year = {2012},
volume = {116},
publisher = {American Chemical Society (ACS)},
month = {sep},
url = {https://doi.org/10.1021/jp306749a},
number = {36},
pages = {9189--9196},
doi = {10.1021/jp306749a}
}
Cite this
MLA
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Wang, Shu-Jian, et al. “Quantum Mechanical Design and Structures of Hexanuclear Sandwich Complex and Its Multidecker Sandwich Clusters (Li6)n([18]Annulene)n+1 (n = 1–3).” Journal of Physical Chemistry A, vol. 116, no. 36, Sep. 2012, pp. 9189-9196. https://doi.org/10.1021/jp306749a.