Ternary 12-electron CBe3X3+ (X = H, Li, Na, Cu, Ag) clusters: planar tetracoordinate carbons and superalkali cations
Literature Information
Lin-Yan Feng, Chuan Dong, Hua-Jin Zhai
Molecules with planar tetracoordinate carbons (ptCs) are exotic in chemical bonding, and they are normally designed according to the 18-electron rule. Here we report on the viability of ptC clusters with as few as 12 valence electrons, which represent the lower limit in terms of electron counting. Specifically, we have computationally designed a class of ternary 12-electron ptC clusters, CBe3X3+ (X = H, Li, Na, Cu, Ag), based on a rhombic CBe32− unit. Computer structural searches reveal that the ptC species are global minima, whose C center is coordinated in-plane by three Be atoms and a terminal X atom via robust C–Be/C–X bonding, either covalent or ionic. The other two X atoms are on the periphery and each bridge two Be atoms. Bonding analyses show that the ptC core is governed by delocalized 2π/6σ bonding, that is, double π/σ aromaticity, which collectively conforms to the 8-electron counting. Additional 4 electrons contribute to peripheral Be–X–Be and Be–Be σ bonding. The delocalized 2π/6σ frameworks appear to be universal for all ptC clusters, ranging from 18-electron down to 12-electron systems. In other words, the ptC species are dictated entirely by the 8-electron counting. Predicted vertical electron affinities of these ptC clusters range from 3.13 to 5.48 eV, indicative of superalkali or pseudoalkali cations.
Related Literature
A rotatable cathode with tunable steric hindrance for high-performance aluminum organic batteries
Mingshan Han, Qinqin Zhou, Meng Zhang, Jinshu Wang, Fangyan Cui, Yunfei Yang, Jingwen Su, Weiwei Huang, Yuxiang Hu
DOI: 10.1039/D3TA00343D
Mechanistic study of the complex photooxidation of allyl methyl sulfide (AMS): reaction paths and products of addition under different atmospheric conditions
Alejandro L. Cardona, María B. Blanco, Mariano A. Teruel, Oscar N. Ventura
DOI: 10.1039/D3EA00010A
Aza-Michael versus aminolysis reactions of glycerol carbonate acrylate
Nohra Bassam, Candy Laure, Blanco Jean-François, Raoul Yann, Mouloungui Zephirin
DOI: 10.1039/C3GC37054B
N-Alkylation of amines with alcohols over nanosized zeolite beta
Marri Mahender Reddy, Macharla Arun Kumar, Peraka Swamy, Mameda Naresh, Kodumuri Srujana, Lanka Satyanarayana, Akula Venugopal, Nama Narender
DOI: 10.1039/C3GC41345D
Structural relationship between a host included chain of spirocyclic water hexamers and bulk water – the role of water clusters in self assembly and crystallization processes
Rolando Luna-García, Berenice M. Damián-Murillo, Victor Barba, Herbert Höpfl, Hiram I. Beltrán, Luis S. Zamudio-Rivera
DOI: 10.1039/B509787H
An alloy small molecule acceptor for green printing organic solar cells overcoming the scaling lag of efficiency
Ji Wan, Yao Wu, Rui Sun, Jiawei Qiao, Xiaotao Hao, Jie Min
DOI: 10.1039/D2EE03134E
Amphiphilic stilbene derivatives attenuate the neurotoxicity of soluble Aβ42 oligomers by controlling their interactions with cell membranes
Zhengxin Yu, Weijie Guo, Shrey Patel, Hong-Jun Cho, Liang Sun
DOI: 10.1039/D2SC02654F
Engineering the outcome of cofermentation processes by altering the feedstock sugar-to-protein ratio
R. Bevilacqua, M. Mauricio-Iglesias, S. Balboa, J. M. Lema, M. Carballa
DOI: 10.1039/D2EW00144F
Easy conjugations between molecules via copper-catalyzed reactions of ortho-aromatic diamines with ketones
Haijun Yang, Yunhe Jin, Yuyang Jiang
DOI: 10.1039/C3GC41585F
Correction: Activity-based NIR fluorescent probes based on the versatile hemicyanine scaffold: design strategy, biomedical applications, and outlook
Heejeong Kim, Jingjing Han, Qichao Yao, Juyoung Yoon
DOI: 10.1039/D2CS90019J
You might also like
What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?
4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...
What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?
2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...
How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?
2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...
What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?
Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...
How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?
4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...
What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?
4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...
What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?
Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...
What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?
The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...
How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?
1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...
How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?
5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...
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.












![1-[(4-Methylphenyl)sulfonyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile structure 1-[(4-Methylphenyl)sulfonyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile structure](https://static.chemtradehub.com/structs/143/1434747-57-5-fc0d.webp)

