Theoretical Studies on Aromaticity of Spiro Metallaaromatics of (C10H10M)2-(M=Ni, Pd, Pt)

doi:10.1007/s40242-018-7354-4

Chemical Research in Chinese Universities ›› 2018, Vol. 34 ›› Issue (3): 470-474.doi: 10.1007/s40242-018-7354-4

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Theoretical Studies on Aromaticity of Spiro Metallaaromatics of (C₁₀H₁₀M)^2-(M=Ni, Pd, Pt)

LIU Nannan¹, WANG Jian²

1. Chemistry Center, College of Food Engineering, Harbin University of Commerce, Harbin 150076, P. R. China;
2. Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China

Received:2017-11-07 Revised:2018-01-22 Online:2018-06-01 Published:2018-05-24
Contact: LIU Nannan E-mail:liunannyl@163.com
Supported by:
Supported by the National Natural Science Foundation of China(No.21703049).

Abstract

Abstract: Aiming to identify the spiro metallaaromatic systems with potential application value, (C₁₀H₁₀M)^2?(M=Ni, Pd, Pt) derivatives were theoretically investigated. (C₁₀H₁₀M)^2?-Iso1, which has two 6-membered rings(6MRs) connected by the M spiro atom, is a 14π-aromatic as a whole plane. (C₁₀H₁₀M)^2?-Iso2 has one 6π-aromatic 5MR and one 10π-aromatic 7MR connected by the spiro atom. The free (C₁₀H₁₀M)^2? dianions could not exist due to their rather high frontier orbital energies, while the neutral (C₁₀H₁₀M)Li₂ compounds are extremely stable against dissociation. Since (C₁₀H₁₀M)Li₂ coumponds are not fully coordinated, they trend to form (C₁₀H₁₀M)Li₄²⁺ dications, or even[(C₁₀H₁₀M)Li₂]_n polymers. Arguably, (C₁₀H₁₀M)^2? planes are not the only examples for spiro metallaaromaticity, their derivatives are also potential material building blocks.

Key words: Metalloaromaticity, Metallabenzene, Spiro compound, Inverse sandwich, Through-space NMR shielding(TSNMRS)

LIU Nannan, WANG Jian. Theoretical Studies on Aromaticity of Spiro Metallaaromatics of (C₁₀H₁₀M)^2-(M=Ni, Pd, Pt)[J]. Chemical Research in Chinese Universities, 2018, 34(3): 470-474.

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Theoretical Studies on Aromaticity of Spiro Metallaaromatics of (C₁₀H₁₀M)^2-(M=Ni, Pd, Pt)

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