Theoretical study of the novel sandwich compound [Au3Cl3Tr2]2+
Publication type: Journal Article
Publication date: 2008-03-15
scimago Q3
wos Q3
SJR: 0.376
CiteScore: 3.8
Impact factor: 2.5
ISSN: 16102940, 09485023
PubMed ID:
18343961
Catalysis
Organic Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Computer Science Applications
Computational Theory and Mathematics
Abstract
A theoretical study of a sandwich compound with a metal monolayer sheet between two aromatic ligands is presented. A full geometry optimization of the [Au3Cl3Tr2]2+ (1) compound, which is a triangular gold(I) monolayer sheet capped by chlorines and bounded to two cycloheptatrienyl (Tr) ligands was carried out using perturbation theory at the MP2 computational level and DFT. Compound (1) is in agreement with the 18–electron rule, the bonding nature in the complex may be interpreted from the donation interaction coming from the Tr rings to the Au array, and from the back-donation from the latter to the former. NICS calculations show a strong aromatic character in the gold monolayer sheet and Tr ligands; calculations done with HOMA, also report the same aromatic behavior on the cycloheptatrienyl fragments giving us an insight on the stability of (1). The Au –Au bond lengths indicate that an intramolecular aurophilic interaction among the Au(I) cations plays an important role in the bonding of the central metal sheet.
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GOST
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Muñiz J. et al. Theoretical study of the novel sandwich compound [Au3Cl3Tr2]2+ // Journal of Molecular Modeling. 2008. Vol. 14. No. 5. pp. 417-425.
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Muñiz J., Enrique Sansores L., Martinez A., Salcedo R. Theoretical study of the novel sandwich compound [Au3Cl3Tr2]2+ // Journal of Molecular Modeling. 2008. Vol. 14. No. 5. pp. 417-425.
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RIS
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TY - JOUR
DO - 10.1007/s00894-008-0288-x
UR - https://doi.org/10.1007/s00894-008-0288-x
TI - Theoretical study of the novel sandwich compound [Au3Cl3Tr2]2+
T2 - Journal of Molecular Modeling
AU - Muñiz, Jesús
AU - Enrique Sansores, Luis
AU - Martinez, Ana
AU - Salcedo, Roberto
PY - 2008
DA - 2008/03/15
PB - Springer Nature
SP - 417-425
IS - 5
VL - 14
PMID - 18343961
SN - 1610-2940
SN - 0948-5023
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2008_Muñiz,
author = {Jesús Muñiz and Luis Enrique Sansores and Ana Martinez and Roberto Salcedo},
title = {Theoretical study of the novel sandwich compound [Au3Cl3Tr2]2+},
journal = {Journal of Molecular Modeling},
year = {2008},
volume = {14},
publisher = {Springer Nature},
month = {mar},
url = {https://doi.org/10.1007/s00894-008-0288-x},
number = {5},
pages = {417--425},
doi = {10.1007/s00894-008-0288-x}
}
Cite this
MLA
Copy
Muñiz, Jesús, et al. “Theoretical study of the novel sandwich compound [Au3Cl3Tr2]2+.” Journal of Molecular Modeling, vol. 14, no. 5, Mar. 2008, pp. 417-425. https://doi.org/10.1007/s00894-008-0288-x.