Planar-Tetracoordinate Carbon in a Neutral Saturated Hydrocarbon: Theoretical Design and Characterization
نویسندگان
چکیده
منابع مشابه
A Theoretical Approach to Molecular Design: Planar-Tetracoordinate Carbon
A number of novel hydrocarbon cage systems have been designed and characterized using ab initio molecular orbital calculations at the MP2 and B3-LYP levels. In particular, equilibrium structures for five families of molecules, hemialkaplanes, hemispiroalkaplanes, alkaplanes, spiroalkaplanes and dimethanospiroalkaplanes, have been examined in detail with the aim of designing a saturated hydrocar...
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A series of molecules, based on the smallest carbon cluster with one planar tetracoordinate carbon atom, C5(2-), are presented. To gain a better understanding about which electronic factors contribute to their stabilization, several global reactivity indexes, molecular scalar fields, and magnetic responses were calculated. The optimized bond lengths and the topological analysis of the electron ...
متن کاملRecent advances in planar tetracoordinate carbon chemistry
We summarize our contributions on the quest of new planar tetracoordinate carbon entities (new carbon molecules with exotic chemical structures and strange bonding schemes). We give special emphasis on the rationalization why in this type of molecules the planar configuration is favored over the tetrahedral one. We will concentrate on the latter and will show that molecules containing planar te...
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A recently proposed system with a central planar tetracoordinate carbon linking two three-membered rings, C(5)(2-), lends itself to extension in one, two, and three dimensions. Our construction of potential realizations begins with an analysis of the electronic structure of C(5)(2-). Dimers such as C(10)Li(3-), C(10)Li(4), and a trimer C(15)Li(6) are then examined, and their geometries are opti...
متن کاملComputational design of organometallic oligomers featuring 1, 3-metal-carbon bonding and planar tetracoordinate carbon atoms
Density functional theory computations (B3LYP) have been used to explore the chemistry of titanium-aromatic carbon "edge complexes" with 1,3-metal-carbon (1,3-MC) bonding between Ti and planar tetracoordinate Cβ . The titanium-coordinated, end-capping chlorides are replaced with OH or SH groups to afford two series of difunctional monomers that can undergo condensation to form oxide- and sulfid...
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ژورنال
عنوان ژورنال: Angewandte Chemie International Edition
سال: 1999
ISSN: 1433-7851,1521-3773
DOI: 10.1002/(sici)1521-3773(19991004)38:19<2875::aid-anie2875>3.0.co;2-d