Theoretical study on a family of organic molecules with planar tetracoordinate carbon

Zhang, Congjie; Wang, Pei; Liang, Jia; Jia, Wenguang; Cao, Zexing

doi:10.1016/j.theochem.2009.10.036

Cited by 12 publications

(14 citation statements)

References 49 publications

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“…In 2008, Minyaev and Minkin [48] predicted as eries of extended belt-like organoboron structures containing several ptCs,such as B1-B4 in Figure 17. Almost at the same time,on the basis of the building block C 3 B 2 H 4 (neutral analogue of spiropentadiene dication), Zhang and Cao [49] predicted as eries of ptC-containing tubular structures (T1-T5 in Figure 17) and star-shaped species (see Figure 18). Some of the belt-shape ptC species are similar to the extended organoboron species investigated by Minyaev and co-workers.…”

Section: Angewandte Chemiementioning

confidence: 96%

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Four Decades of the Chemistry of Planar Hypercoordinate Compounds

et al. 2015

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The idea of planar tetracoordinate carbon (ptC) was considered implausible for a hundred years after 1874. Examples of ptC were then predicted computationally and realized experimentally. Both electronic and mechanical (e.g., small rings and cages) effects stabilize these unusual bonding arrangements. Concepts based on the bonding motifs of planar methane and the planar methane dication can be extended to give planar hypercoordinate structures of other chemical elements. Numerous planar configurations of various central atoms (main-group and transition-metal elements) with coordination numbers up to ten are discussed herein. The evolution of such planar configurations from small molecules to clusters, to nanospecies and to bulk solids is delineated. Some experimentally fabricated planar materials have been shown to possess unusual electrical and magnetic properties. A fundamental understanding of planar hypercoordinate chemistry and its potential will help guide its future development.

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Section: Angewandte Chemiementioning

confidence: 96%

“…[50] Moreover,s everal research groups have tested variants of boron-substituted spiropentadiene (C 5 )t op robe the planar motifs (multi-ptC/B). [48][49][50] However,these "beautiful" planar 2À based hydrocarbons featuring ptC motifs. [46] The bond lengths are given in .…”

Section: Angewandte Reviewsmentioning

confidence: 99%

Four Decades of the Chemistry of Planar Hypercoordinate Compounds

et al. 2015

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“…Optimization of the structures of the ligands and of the metal (II) complexes was carried out at the DFT/ B3LYP [32][33][34] level of theory using the Lanl2dz basis set [35,36]. All geometric parameters were allowed to relax and the global minimum structure has been identified by calculating the matrix of second derivative and ensures that all its Eigen values are positive.…”

Section: Molecular Modelingmentioning

confidence: 99%

Mixed bivalent transition metal complexes of 1,10-phenanthroline and 2-aminomethylthiophenyl-4-bromosalicylaldehyde Schiff base: Spectroscopic, molecular modeling and biological activities

et al. 2013

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“…The concept of molecules with a planar tetracoordinate carbon (ptC) 1,2 atom is an inspiration to all chemists despite it breaks one of the fundamental paradigms of organic chemistry -i.e., tetrahedral tetracoordinate carbon. [3][4][5][6][7][8][9][10][11][12][13][14] Experimental and theoretical confirmation of pentaatomic ptC species (CAl − 4 , CAl 3 Si −/0 , CAl 3 Ge −/0 , CAl 2− 4 , etc.,) [15][16][17][18] have given some momentum in the search of these molecules in the gas phase. Stabilization of ptC by hydrogenation, in the case of CAl 4 H −/0 , has also been reported recently.…”

Section: Introductionmentioning

confidence: 99%

Flat crown ethers with planar tetracoordinate carbon atoms

Thirumoorthy

Thimmakondu

2020

Int J of Quantum Chemistry

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Novel flat crown ether molecules have been characterized in silico using DFT hybrid and hybrid-meta functionals. Monomer units of Si2C3 with a planar tetracoordinate carbon atom have been used as building blocks. Alkali (Li+, Na+, K+, Rb+, and Cs+) and alkaline-earth (Ca2+, Sr2+, and Ba2+) metals, and uranyl (UO2+ 2) ion selective complexes have also been theoretically identified. The high symmetry and higher structural rigidity of the host molecules may likely to impart higher selectivity in chelation. Theoretical binding energies have been computed and experimental studies are invited. File list (2) download file view on ChemRxiv fce.pdf (39.20 MiB) download file view on ChemRxiv si-flat-crown-ether.pdf (5.79 MiB)

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Theoretical study on a family of organic molecules with planar tetracoordinate carbon

Cited by 12 publications

References 49 publications

Four Decades of the Chemistry of Planar Hypercoordinate Compounds

Four Decades of the Chemistry of Planar Hypercoordinate Compounds

Mixed bivalent transition metal complexes of 1,10-phenanthroline and 2-aminomethylthiophenyl-4-bromosalicylaldehyde Schiff base: Spectroscopic, molecular modeling and biological activities

Flat crown ethers with planar tetracoordinate carbon atoms

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