The Evolution of Electronic and Magnetic Properties of the Chain and Sheet Assemblies Based on Planar Tetracoordinate Carbon CAl(CH).

J Phys Chem A 2018 Apr 13;122(16):4181-4188. Epub 2018 Apr 13.

Department of Chemistry, College of Sciences , Shiraz University , Shiraz 7194684795 , Iran.

The new planar tetracoordinate carbon (ptC) compounds have received significant research attention in recent years. The present study is devoted to investigating the structural, electronic, and magnetic features of one-dimensional chains and two-dimensional sheets composed of CAl(CH) building blocks. All possible condensations were studied, and the stabilities of different ptC assemblies were compared. Several properties such as energy gap, dipole polarizability, electronic excitation energies, and nucleus chemical shift were computed for chains up to 7 and sheets up to 16 units. A systematic analysis was performed to assess the impact of condensation pattern and number of units on the calculated properties. Topological analysis of density and electron localization functions reveals that Al-C bonds in the considered ptCs have mixed covalent/ionic character with larger ionic contribution. It is found that the electronic spectra of the condensed ptCs exhibit red shift toward larger wavelengths when compared to the CAl(CH) building block. The amount of red shift enhances with increasing number of units. We show that the stability trend, predicted by electronic and magnetic descriptors, are in qualitative agreement with the thermodynamic stability obtained through Gibbs free energy change of condensation reaction.

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http://dx.doi.org/10.1021/acs.jpca.8b01599DOI Listing
April 2018

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