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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, ISSN 0002-7863, 07/2008, Volume 130, Issue 29, pp. 9248 - 9248
The structures and bonding of GB(6)(-), C2B5-, and CB62- are investigated by photoelectron spectroscopy and ab initio calculations. It is shown that the global... 
TETRACOORDINATE CARBON | HEXACOORDINATE CARBON | DESIGN | WHEELS | COMPLEXES | GENETIC-ALGORITHM | PENTACOORDINATE | CHEMISTRY, MULTIDISCIPLINARY | PHOTOELECTRON-SPECTROSCOPY | MOLECULES | ATOM | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | Environmental Molecular Sciences Laboratory | CHEMICAL BONDS | CARBON | BORON | MOLECULAR CLUSTERS
Journal Article
Nanoscale, ISSN 2040-3364, 09/2014, Volume 6, Issue 18, pp. 10784 - 10791
Inspired by our theoretical finding that C2Al62- has a planar D-2h minimum with two planar tetracoordinate carbons (ptCs), we computationally designed a new... 
PHYSICS, APPLIED | MATERIALS SCIENCE, MULTIDISCIPLINARY | GRAPHENE | NANOSCIENCE & NANOTECHNOLOGY | TOTAL-ENERGY CALCULATIONS | SHEETS | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES | LOCAL-DENSITY | HEXACOORDINATE CARBON | FAMILIES | NANOTUBES | ATOMS | PENTACOORDINATE
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 08/2012, Volume 3, Issue 16, pp. 2264 - 2268
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 08/2008, Volume 130, Issue 31, pp. 10394 - 10400
We report evidence for the first global-minimum structure having a planar pentacoordinate carbon. High-level ab initio computations and quantum molecular... 
TETRACOORDINATE CARBON | HEXACOORDINATE CARBON | CONFIGURATION-INTERACTION | CORRELATED MOLECULAR CALCULATIONS | RING CURRENTS | AB-INITIO CALCULATIONS | ZIRCONIUM ALUMINUM COMPLEXES | CHEMISTRY, MULTIDISCIPLINARY | GAUSSIAN-BASIS SETS | PHOTOELECTRON-SPECTROSCOPY | ELECTRONIC-STRUCTURE
Journal Article
Chemical Communications, ISSN 1359-7345, 12/2010, Volume 46, Issue 46, pp. 8776 - 8778
Theoretical evidence for the first neutral and anionic global-minimum structures possessing a planar pentacoordinate carbon is reported. 
TETRACOORDINATE CARBON | HEXACOORDINATE CARBON | CLUSTERS | AB-INITIO | COMPLEXES | GENETIC-ALGORITHM | CHEMISTRY, MULTIDISCIPLINARY | INDUCED MAGNETIC-FIELD | INDEPENDENT CHEMICAL-SHIFTS | PHOTOELECTRON-SPECTROSCOPY | MOLECULES
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2018, Volume 20, Issue 18, pp. 12642 - 12649
A CB3 moiety extracted from the building units of milestone “hyparenes” (families of species with a planar pentacoordinate carbon (ppC)) was found to be a more... 
Atomic properties | Boron | Detachment | Isomers | Carbon | Beryllium
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 07/2014, Volume 53, Issue 28, pp. 7248 - 7252
The design of new materials is an important subject in order to attain new properties and applications, and it is of particular interest when some peculiar... 
global minimum | density functional calculations | planar hexacoordinate carbon | Be2C monolayer | semiconductor | DESIGN | SILICON | GRAPHENE | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES | TETRACOORDINATE CARBON | FAMILIES | NANOTUBES | PENTACOORDINATE | Density functionals | Chemical properties | Specific gravity | Mathematical optimization | Monomolecular films | Algorithms
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 2015, Volume 17, Issue 6, pp. 4620 - 4624
The potential energy surfaces of a series of clusters with formula CBe5Linn-4 (n = 1 to 5) have been systematically explored. Our computations show that the... 
HEXACOORDINATE CARBON | TETRACOORDINATE CARBON | AROMATICITY | DESIGN | COORDINATION-NUMBER | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | INDUCED MAGNETIC-FIELD | MOLECULES
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 04/2008, Volume 130, Issue 17, pp. 5638 - 5639
Four kinds of novel zigzag boron−carbon nanotubes with quasi-planar tetracoordinate carbons (2m, 0, i) (m = 3−6; i = 1−4) have been constructed, and their... 
CHEMISTRY | PENTACOORDINATE | CHEMISTRY, MULTIDISCIPLINARY | HEXACOORDINATE | COMPLEXES | MOLECULES | Boron | Usage | Composition | Analysis | Nanotubes | Chemical bonds | Density functionals | Chemical properties | Structure | Electric properties
Journal Article
by Liu, P and Bian, JH and Wang, Q and Huang, F and Li, DB and Wu, YB
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 05/2018, Volume 20, Issue 18, pp. 12642 - 12649
A CB3 moiety extracted from the building units of milestone "hyparenes'' (families of species with a planar pentacoordinate carbon (ppC)) was found to be a... 
TETRACOORDINATE CARBON | HEXACOORDINATE CARBON | AROMATICITY | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | SURFACE | CHEMISTRY, PHYSICAL | COORDINATION | GLOBAL MINIMA | INDEPENDENT CHEMICAL-SHIFTS | MOLECULES
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 06/2007, Volume 46, Issue 24, pp. 4550 - 4553
Changing the wheel: Replacing one B− unit by C in B82− is predicted to yield a CB7− molecular wheel, which has now been produced by laser vaporization. Ab... 
photoelectron spectroscopy | ab initio calculations | boron | carbon | aromaticity | Boron | Ab initio calculations | Aromaticity | Carbon | Photoelectron spectroscopy | AB-INITIO | BORON CLUSTERS | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES | TETRACOORDINATE CARBON | HEXACOORDINATE CARBON | GENETIC-ALGORITHM | PENTACOORDINATE | METAL-COMPLEXES | PHOTOELECTRON-SPECTROSCOPY | ELECTRONIC-STRUCTURE
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 08/2011, Volume 133, Issue 34, pp. 13228 - 13231
In this study, we analyzed CB4 and its cation, CB4 +. Using CCSD(T)/aug-cc-pVQZ//CCSD(T)/aug-cc-pVTZ quantum-chemical calculations, we found that the neutral... 
ORGANOBORON COMPOUNDS | HEXACOORDINATE CARBON | PENTACOORDINATE CARBONS | AB-INITIO | NANOTUBES | MIXED CLUSTERS | BASIS-SET | 10 K | CHEMISTRY, MULTIDISCIPLINARY | PHOTOELECTRON-SPECTROSCOPY | MOLECULES
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 07/2014, Volume 53, Issue 30, pp. 7875 - 7878
C(CH3)5+ is the first reported example of a five‐coordinate carbon atom bound only to separate (that is, monodentate) carbon ligands. This species illustrate... 
3‐center 2‐electron bonds | hypercoordinate carbons | carbonium ions | σ‐allyl bonding | hypercoordination | 3-center 2-electron bonds | σ-allyl bonding | sigma-allyl bonding | DESIGN | CARBOCATIONS | STABILITY | AB-INITIO | HEXACOORDINATE | SILICON | TRANSITION-STATE | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES | SIGMA-ALLYL CATION | BONDS | Ligands | Carbon | Covalence | Barriers | Activation | Bonding | Standards
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 10/2010, Volume 132, Issue 40, pp. 14104 - 14112
Bulk carbon and boron form very different materials, which are also reflected in their clusters. Small carbon clusters form linear structures, whereas boron... 
VALENCE BASIS-SETS | HEXACOORDINATE CARBON | MOLECULAR-ORBITAL METHODS | AB-INITIO | ELECTRON-AFFINITIES | COLLISION-INDUCED DISSOCIATION | DENSITY-FUNCTIONAL THEORY | SPECTRA | ENERGIES | CHEMISTRY, MULTIDISCIPLINARY | PHOTOELECTRON-SPECTROSCOPY
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 02/2008, Volume 47, Issue 4, pp. 1332 - 1336
Planar tetracoordinate carbon (ptC) arrangements can be achieved by employing multiple substituents based on beryllium, despite its rather weak π-acceptor... 
HEXACOORDINATE CARBON | GEOMETRIES | STABILIZATION | AB-INITIO | THEORETICAL DESIGN | DENSITY-FUNCTIONAL THEORY | ENERGIES | HYDROCARBON | PHOTOELECTRON-SPECTROSCOPY | MOLECULES | CHEMISTRY, INORGANIC & NUCLEAR | Substitution reactions | Chemical properties | Coordination compounds | Analysis | Beryllium
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2012, Volume 137, Issue 23, p. 234306
We performed a joint photoelectron spectroscopy and ab initio study of two carbon-doped boron clusters, CB9- and C2B8-. Unbiased computational searches... 
B-13(+) CLUSTERS | PLANAR CARBON | MOLECULAR-ORBITAL METHODS | STABILITY | photoelectron spectra | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GLOBAL MINIMA | atomic clusters | bonds (chemical) | ELECTRON PROPAGATOR CALCULATIONS | STRUCTURAL TRANSITION | HEXACOORDINATE CARBON | ab initio calculations | negative ions | COORDINATION-NUMBER | WHEELS | carbon | boron
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 08/2015, Volume 54, Issue 33, pp. 9468 - 9501
Journal Article