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Collect. Czech. Chem. Commun. 2003, 68, 2355-2376
https://doi.org/10.1135/cccc20032355

Theoretical Study of Solvent Effect on π-EDA Complexation I. SCF and DFT Calculations Within Polarized Continuum Model on TCNE-Benzene Complex

Ondrej Kyseľa,*, György Juhásza and Pavel Machb

a Department of Chemistry, Faculty of Natural Sciences, Constantine the Philosopher University, A. Hlinku Av. 1, 949 74 Nitra, Slovakia
b Department of Biophysics and Chemical Physics, Faculty of Mathematics, Physics and Informatics, Comenius University, Mlynská dolina, F1, 842 48 Bratislava, Slovakia

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  • Mach Pavel, Juhász György, Kyseľ Ondrej: Theoretical study of electronic absorptions in aminopyridines – TCNE CT complexes by quantum chemical methods, including solvent. J Mol Model 2013, 19, 4639. <https://doi.org/10.1007/s00894-012-1437-9>
  • Kuchenbecker Dennis, Jansen Georg: Intermolecular Interactions in Weak Donor–Acceptor Complexes from Symmetry‐Adapted Perturbation and Coupled‐Cluster Theory: Tetracyanoethylene–Benzene and Tetracyanoethylene–p‐Xylene. ChemPhysChem 2012, 13, 2769. <https://doi.org/10.1002/cphc.201200164>
  • Kysel Ondrej, Budzák Šimon, Mach Pavel, Medved̆ Miroslav: MP2 and DFT study of IR spectra of TCNE‐methylsubstituted benzene complexes: Is charge transfer important?. Int J of Quantum Chemistry 2010, 110, 1712. <https://doi.org/10.1002/qua.22321>
  • Kysel Ondrej, Budzák Šimon, Medveď Miroslav, Mach Pavel: MP2, DFT‐D, and PCM study of the HMB–TCNE complex: Thermodynamics, electric properties, and solvent effects. Int J of Quantum Chemistry 2008, 108, 1533. <https://doi.org/10.1002/qua.21685>
  • Wang Qian, Newton Marshall D.: Structure, Energetics, and Electronic Coupling in the (TCNE2)-• Encounter Complex in Solution:  A Polarizable Continuum Study. J. Phys. Chem. B 2008, 112, 568. <https://doi.org/10.1021/jp0753528>
  • Kysel’ O., Juhász G., Mach P., Košík G.: Theoretical study of solvent effect on π-EDA complexation II. Complex between TCNE and two benzene molecules. Chemical Papers 2007, 61. <https://doi.org/10.2478/s11696-006-0098-5>