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Quantum-chemical Theory of Cumulenes - perspective molecular conductors for nanoelectronics

By Yuri A Kruglyak

Odessa State Environmental University

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Abstract

The theory of pi-electronic structure is presented for molecules of organic cumulenes CnH4 which have two perpendicular subsystems of pi-AO. Elementary considerations from MO theory
show stability of planar D2h conformations for cumulenes with an even number of carbon atoms and
of turned D2d conformations with odd number of carbon atoms.

Yuri.A.Kruglyak, G.G.Dyadyusha. Torsion Barriers of End-Groups in Cumulenes. I. General Consideration
Theoret. chim.Acta, 10, 23 - 32 (1968)
DOI: 10.1007/BF00529040 //
http://www.springerlink.com/content/m205015k15j1k18v/

Yu.A.Kruglyak, G.G.Dyadyusha. Torsion Barriers of End-Groups in Cumulenes. II. Results of Calculations and Discussion
Theoret. chim.Acta, 12, 18 - 28 (1968)
DOI: 10.1007/BF00527003 //
http://www.springerlink.com/content/x73p127245502671/

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  • Yuri A Kruglyak (2012), "Quantum-chemical Theory of Cumulenes - perspective molecular conductors for nanoelectronics," http://nanohub.org/resources/13408.

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