Stabilizing carbon-lithium stars
Literature Information
Maryel Contreras, William Tiznado, John Stewart, Kelling J. Donald, Gabriel Merino
We have explored in silico the potential energy surfaces of the C5Linn−6 (n = 5, 6, and 7) clusters using the Gradient Embedded Genetic Algorithm (GEGA) and other computational strategies. The most stable forms of C5Li5− and C5Li6 are two carbon chains linked by two lithium atoms in a persistent seven membered ring capped by two Li atoms. The other Li atoms are arrayed on the edge of the seven membered ring. In contrast, the global minimum structure for C5Li7+ is a bicapped star of D5h symmetry. The molecular orbital analysis and computed magnetic field data suggest that electron delocalization, as well as the saturation of the apical positions of the five-membered carbon ring with lithium atoms in C5Li7+ plays a key role in the stabilization of the carbon-lithium star. In fact, the planar star sub-structure for the carbon ring are unstable without the apical caps. This is also what has been found for the Si analogues. The split of the Bindz in its σ- and π-contribution indicates that C5Li7+ is a π-aromatic and σ-nonaromatic system.
Related Literature
Quantum dot-sensitized solar cells based on directly adsorbed zinc copper indium sulfide colloids
Néstor Guijarro, Elena Guillén, Teresa Lana-Villarreal, Roberto Gómez
DOI: 10.1039/C4CP00294F
Combined transparency and optical nonlinearity enhancement in flexible covalent multimers by operating through-space interactions between dipolar chromophores
Ravindra Pandey, Francesca Terenziani, Puspendu K. Das
DOI: 10.1039/C4CP00715H
Surface mediated chiral interactions between cyclodextrins and propranolol enantiomers: a SERS and DFT study
Rares Stiufiuc, Cristian Iacovita, Gabriela Stiufiuc, Ede Bodoki, Vasile Chis, Constantin M. Lucaciu
DOI: 10.1039/C4CP03413A
Entropy-controlled biradical–quinoid isomerization of a π-conjugated delocalized biradical
Katsuya Mutoh, Yuki Nakagawa, Sayaka Hatano, Yoichi Kobayashi
DOI: 10.1039/C4CP04606D
Solid state chemistry of nitrogen oxides – Part II: surface consumption of NO2
G. Fedoseev, M. Minissale, E. Congiu, F. Dulieu, H. Linnartz
DOI: 10.1039/C3CP54918F
Visible-light sensitization of boron-doped nanocrystalline diamond through non-covalent surface modification
Hana Krysova, Zuzana Vlckova-Zivcova, Jan Barton, Vaclav Petrak, Milos Nesladek, Petr Cigler, Ladislav Kavan
DOI: 10.1039/C4CP04148H
The derivative discontinuity of the exchange–correlation functional
Paula Mori-Sánchez, Aron J. Cohen
DOI: 10.1039/C4CP01170H
Solvent dependence of excited-state proton transfer from pyranine-derived photoacids
Christian Spies, Shay Shomer, Björn Finkler, Dina Pines, Ehud Pines, Gregor Jung, Dan Huppert
DOI: 10.1039/C3CP55292F
On the directionality and non-linearity of halogen and hydrogen bonds
J. Grant Hill, Anthony C. Legon
DOI: 10.1039/C4CP03376K
You might also like
What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?
1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...
How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?
Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...
What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?
Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...
Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?
Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...
How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?
Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...
What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?
6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...
What is the market or research trend for 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CAS: 900874-91-1)?
Research trends for this compound indicate a focus on its potential applications...
How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?
9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...
How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?
1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...
How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?
Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![Sodium 3-[(E)-(4-anilinophenyl)diazenyl]benzenesulfonate structure Sodium 3-[(E)-(4-anilinophenyl)diazenyl]benzenesulfonate structure](https://static.chemtradehub.com/structs/587/587-98-4-035f.webp)



