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Non-covalent interactions in biomacromolecules

Planar carbon radical’s assembly and stabilization, a way to design spin-based molecular materials

Statistical analysis of intensity fluctuations in single molecule SERS spectra

EPR and ENDOR analysis of Fe³⁺ impurity centers in fluoroelpasolite lattices

Characterization of neutral fragments issued from the photodissociation of protonated tryptophane

Plasma electrochemistry: electroreduction in a flame

Intracule functional models: I. Angle-corrected correlation kernels

Probing the evaporation of ternary ethanol–methanol–water droplets by cavity enhanced Raman scattering

Small angle X-ray scattering measurements probe water nanodroplet evolution under highly non-equilibrium conditions

Chemorheological analysis and model-free kinetics of acid catalysed furfuryl alcohol polymerization

Constraints at the transition state of the D + H₂ reaction: quantum bottlenecks vs. stereodynamics

Transient behavior of an electrolytic diode

Silica-supported chromium oxide: colloids as building blocks

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Planar carbon radical’s assembly and stabilization, a way to design spin-based molecular materials

Content Provider	Royal Society of Chemistry (RSC)
Author	Yang, Li-ming Tian, Wei Quan Ding, Yi-hong Sun, Chia-chung
Copyright Year	2007
Abstract	In this work, we report the first computational study on the assembly and stabilization of a novel kind of radical, i.e., the planar tetracoordinate carbon radical CAl4−. Based on the 6-31+G(d)-UB3LYP, UMP2 and UCCSD(T) calculations on charged [D(CAl4)M]q−, saturated [D(CAl4)Mn] and extended (CpM)p(CAl4)q sandwich-like compounds (D = CAl4−, Cp−; M = Li, Na, K, Be, Mg, Ca), we find that for the six metals, the planar radical CAl4− can only be assembled in the “hetero-decked sandwich” scheme (e.g. [CpM(CAl4)]q−) rather than the traditional “homo-decked sandwich” scheme. Moreover, the low and high spin states of the designed sandwich-like species are perfectly degenerate during assembly. This can be ascribed to the good spin conservation of the CAl4− deck and the good spatial separation between two CAl4− decks. Our results show for the first time that the planar radical CAl4− can act as a new type of spin-embedded “superatom” for cluster assembly when it is assisted by a rigid partner like Cp−. The good spin-conservation of CAl4− is very promising for the future design of novel paramagnetic and diamagnetic materials. The ionic, clustering and radical interactions between the two decks are analyzed in detail, which is quite crucial to improve the insight and understanding of the nature and origin of the interactions of the “deck–core–deck” in the metallocenes. Such information is also important in understanding the radical reactions and designing novel spin-based molecular materials. The present study should be expected to enrich the flat carbon chemistry, radical chemistry, metallocene chemistry and combinatorial chemistry.
Starting Page	5304
Ending Page	5314
Page Count	11
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	9
Issue Number	39
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/b707898f
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Computational chemistry Sandwich compound Tetracoordinate Paramagnetism Combinatorial chemistry Carbon Superatom Metallocene Diamagnetism
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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Formation of Metallocene-Stabilized Planar-Tetracoordinate Carbon Compounds by a Protonation Route

Design of neutral hydrocarbons having a planar tetracoordinate carbon

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Planar carbon radical’s assembly and stabilization, a way to design spin-based molecular materials

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