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Spin density calculations for two electron-acceptor constituents of molecular magnets: tetracyanoethylene and hexacyanobutadiene

C. I. OPREA1, A. DAMIAN2, M. A. GÎRTU2,*

Affiliation

  1. Laboratory of Theoretical Chemistry, Royal Institute of Technology, Stockholm, Sweden
  2. Department of Physics, Ovidius University, Constanta, Romania

Abstract

We report quantum chemical calculations providing the spin density of two molecules used as building blocks for molecular magnets: tetracyanoethylene (TCNE) and hexacyanobutadiane (HCBD). Very good electron-acceptors, both molecules are used as building blocks of novel, nanostructured charge-transfer salts with magnetic properties. We investigate by means of perturbation theory (MP2) and density functional theory (DFT) the electronic structure of the neutral molecules as well as of the anionic radicals, and we discuss the roles of the various factors influencing the electron-accepting properties of these molecules. We compare and contrast the charge-acceptor and magnetic properties of both molecules, based on the correlation between their structures, electronic spectrum and spin densities..

Keywords

Molecular magnets, Charge transfer salts, Density functional theory, Perturbation theory, Electron affinity, Spin density.

Submitted at: Oct. 14, 2005
Accepted at: Jan. 26, 2006

Citation

C. I. OPREA, A. DAMIAN, M. A. GÎRTU, Spin density calculations for two electron-acceptor constituents of molecular magnets: tetracyanoethylene and hexacyanobutadiene, Journal of Optoelectronics and Advanced Materials Vol. 8, Iss. 1, pp. 191-196 (2006)